5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate

C180H300N5O22S9- — CID 157228337

IUPAC5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate
SMILESCC(C)(C)S(=O)[O-].CCCCCCCc1ccc(N2C[C@H](C)O[C@H](C)C2C)cc1C.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CC(C)C2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2ncsc12.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)cccc1C(=O)NC(C)C.Cc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)c(C)c2c1CCC2.Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)cc(C)c1CCCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/2C25H43NO3S.C22H37NO3S.2C22H36O2S.C21H35NO.C20H32O4S.C19H29NO2S2.C4H10O2S/c1-19-17-26(18-20(2)29-19)24-15-14-23(21(3)22(24)4)13-11-9-8-10-12-16-30(27,28)25(5,6)7;1-19-15-23(26-17-21(3)29-22(4)18-26)16-20(2)24(19)13-11-9-8-10-12-14-30(27,28)25(5,6)7;1-17(2)23-21(24)20-15-12-14-19(18(20)3)13-10-8-7-9-11-16-27(25,26)22(4,5)6;1-17-16-19(18(2)21-14-11-13-20(17)21)12-9-7-6-8-10-15-25(23,24)22(3,4)5;1-17-15-20-13-12-19(18(2)21(20)16-17)11-9-7-6-8-10-14-25(23,24)22(3,4)5;1-6-7-8-9-10-11-20-12-13-21(14-16(20)2)22-15-17(3)23-19(5)18(22)4;1-16-17(11-12-18-19(16)24-14-13-23-18)10-8-6-5-7-9-15-25(21,22)20(2,3)4;1-15-16(11-12-17-18(15)23-14-20-17)10-8-6-5-7-9-13-24(21,22)19(2,3)4;1-4(2,3)7(5)6/h14-15,19-20H,8-13,16-18H2,1-7H3;15-16,21-22H,8-14,17-18H2,1-7H3;12,14-15,17H,7-11,13,16H2,1-6H3,(H,23,24);16H,6-15H2,1-5H3;12-13,17H,6-11,14-16H2,1-5H3;12-14,17-19H,6-11,15H2,1-5H3;11-12H,5-10,13-15H2,1-4H3;11-12,14H,5-10,13H2,1-4H3;1-3H3,(H,5,6)/p-1/t19-,20+;21-,22+;;;;17-,18?,19+;;;/m.....0.../s1
InChIKeyFYBRDWIIAWGPGS-ICMCDSLQSA-M
MW3175.00 g/mol
LogP42.98
Rot. Bonds67

About 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate

5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate (PubChem CID 157228337) has the molecular formula C180H300N5O22S9- and a molecular weight of 3175.00 g/mol. Its IUPAC name is 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate.

Molecular Properties

Compound Name5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate
PubChem CID157228337
Molecular FormulaC180H300N5O22S9-
Molecular Weight3175.00 g/mol
Exact Mass3172.00
IUPAC Name5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate
SMILESCC(C)(C)S(=O)[O-].CCCCCCCc1ccc(N2C[C@H](C)O[C@H](C)C2C)cc1C.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CC(C)C2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2ncsc12.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)cccc1C(=O)NC(C)C.Cc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)c(C)c2c1CCC2.Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)cc(C)c1CCCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/2C25H43NO3S.C22H37NO3S.2C22H36O2S.C21H35NO.C20H32O4S.C19H29NO2S2.C4H10O2S/c1-19-17-26(18-20(2)29-19)24-15-14-23(21(3)22(24)4)13-11-9-8-10-12-16-30(27,28)25(5,6)7;1-19-15-23(26-17-21(3)29-22(4)18-26)16-20(2)24(19)13-11-9-8-10-12-14-30(27,28)25(5,6)7;1-17(2)23-21(24)20-15-12-14-19(18(20)3)13-10-8-7-9-11-16-27(25,26)22(4,5)6;1-17-16-19(18(2)21-14-11-13-20(17)21)12-9-7-6-8-10-15-25(23,24)22(3,4)5;1-17-15-20-13-12-19(18(2)21(20)16-17)11-9-7-6-8-10-14-25(23,24)22(3,4)5;1-6-7-8-9-10-11-20-12-13-21(14-16(20)2)22-15-17(3)23-19(5)18(22)4;1-16-17(11-12-18-19(16)24-14-13-23-18)10-8-6-5-7-9-15-25(21,22)20(2,3)4;1-15-16(11-12-17-18(15)23-14-20-17)10-8-6-5-7-9-13-24(21,22)19(2,3)4;1-4(2,3)7(5)6/h14-15,19-20H,8-13,16-18H2,1-7H3;15-16,21-22H,8-14,17-18H2,1-7H3;12,14-15,17H,7-11,13,16H2,1-6H3,(H,23,24);16H,6-15H2,1-5H3;12-13,17H,6-11,14-16H2,1-5H3;12-14,17-19H,6-11,15H2,1-5H3;11-12H,5-10,13-15H2,1-4H3;11-12,14H,5-10,13H2,1-4H3;1-3H3,(H,5,6)/p-1/t19-,20+;21-,22+;;;;17-,18?,19+;;;/m.....0.../s1
InChIKeyFYBRDWIIAWGPGS-ICMCDSLQSA-M
XLogP42.98
TPSA376.97 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds67
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003175.00
LogP ≤ 542.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate with MolForge

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Related Compounds

6-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;6-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1H-indene;(2R,6S)-4-[4-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,6-dimethylmorpholine;3-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide;1-[2-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-4-(trifluoromethyl)benzene;5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-1,2,3,4-tetrahydronaphthalene
CID 157053781
CID 157209067
CID 157209067
CID 157242868
CID 157242868
2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 157293036
N-(4,7-dimethyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-(2,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-(4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(propan-2-ylsulfonylamino)benzamide;N-[2-methyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)benzamide;4-(propan-2-ylsulfonylamino)-N-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)benzamide
CID 157322858
3-[[4-(tert-butylsulfonylamino)benzoyl]amino]-2-methyl-N-propan-2-ylbenzamide;4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]benzamide;4-(tert-butylsulfonylamino)-N-(9H-fluoren-1-yl)benzamide;4-(tert-butylsulfonylamino)-N-(7-methyl-1,3-benzothiazol-6-yl)benzamide;4-(tert-butylsulfonylamino)-N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide;4-(tert-butylsulfonylamino)-N-(4-methyl-2,3-dihydro-1H-inden-5-yl)benzamide;4-(tert-butylsulfonylamino)-N-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)benzamide;4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]benzamide
CID 157492994
CID 157578846
CID 157578846
N-(7-methyl-1,3-benzothiazol-6-yl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-(4-methyl-2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[2-methyl-3-(propan-2-ylcarbamoyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[2-methyl-4-(trifluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]piperidine-1-carboxamide
CID 157954062
1-(1-benzothiophen-6-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-(4,7-dimethyl-1,3-benzothiazol-6-yl)heptan-2-one;7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one;7-tert-butylsulfonyl-1-[2,3-dimethyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(7-methyl-1-benzothiophen-6-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)heptan-2-one;7-tert-butylsulfonyl-1-[3-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
CID 158069059
6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
CID 158115980
1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene
CID 158171962
CID 158348688
CID 158348688

Frequently Asked Questions

What is the IUPAC name of 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate?
The IUPAC name of 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate (CID 157228337) is 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate.
What is the SMILES notation for 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate?
The canonical SMILES for 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate is CC(C)(C)S(=O)[O-].CCCCCCCc1ccc(N2C[C@H](C)O[C@H](C)C2C)cc1C.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CC(C)C2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2ncsc12.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)cccc1C(=O)NC(C)C.Cc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)c(C)c2c1CCC2.Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)cc(C)c1CCCCCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate?
The InChIKey is FYBRDWIIAWGPGS-ICMCDSLQSA-M. The full InChI is InChI=1S/2C25H43NO3S.C22H37NO3S.2C22H36O2S.C21H35NO.C20H32O4S.C19H29NO2S2.C4H10O2S/c1-19-17-26(18-20(2)29-19)24-15-14-23(21(3)22(24)4)13-11-9-8-10-12-16-30(27,28)25(5,6)7;1-19-15-23(26-17-21(3)29-22(4)18-26)16-20(2)24(19)13-11-9-8-10-12-14-30(27,28)25(5,6)7;1-17(2)23-21(24)20-15-12-14-19(18(20)3)13-10-8-7-9-11-16-27(25,26)22(4,5)6;1-17-16-19(18(2)21-14-11-13-20(17)21)12-9-7-6-8-10-15-25(23,24)22(3,4)5;1-17-15-20-13-12-19(18(2)21(20)16-17)11-9-7-6-8-10-14-25(23,24)22(3,4)5;1-6-7-8-9-10-11-20-12-13-21(14-16(20)2)22-15-17(3)23-19(5)18(22)4;1-16-17(11-12-18-19(16)24-14-13-23-18)10-8-6-5-7-9-15-25(21,22)20(2,3)4;1-15-16(11-12-17-18(15)23-14-20-17)10-8-6-5-7-9-13-24(21,22)19(2,3)4;1-4(2,3)7(5)6/h14-15,19-20H,8-13,16-18H2,1-7H3;15-16,21-22H,8-14,17-18H2,1-7H3;12,14-15,17H,7-11,13,16H2,1-6H3,(H,23,24);16H,6-15H2,1-5H3;12-13,17H,6-11,14-16H2,1-5H3;12-14,17-19H,6-11,15H2,1-5H3;11-12H,5-10,13-15H2,1-4H3;11-12,14H,5-10,13H2,1-4H3;1-3H3,(H,5,6)/p-1/t19-,20+;21-,22+;;;;17-,18?,19+;;;/m.....0.../s1.
What are the key properties of 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate?
5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate has a molecular weight of 3175.00 g/mol, XLogP of 42.98, 67 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-tert-butylsulfonylheptyl)-2,4-dimethyl-2,3-dihydro-1H-indene;5-(7-tert-butylsulfonylheptyl)-4,7-dimethyl-2,3-dihydro-1H-indene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,3-dimethylphenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-3,5-dimethylphenyl]-2,6-dimethylmorpholine;6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;(2R,6S)-4-(4-heptyl-3-methylphenyl)-2,3,6-trimethylmorpholine;2-methylpropane-2-sulfinate is sourced from PubChem (CID 157228337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).