2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

C36H41NO2S — CID 90305347

IUPAC2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(Sc3ccc(N(C)C)cc3C)cc12
InChIInChI=1S/C36H41NO2S/c1-7-35(8-2)15-17-36(18-16-35)28-12-10-9-11-25(28)34-27-21-33(31(39-6)20-26(27)30(38)22-29(34)36)40-32-14-13-24(37(4)5)19-23(32)3/h9-14,19-22,38H,7-8,15-18H2,1-6H3
InChIKeyVWNHBHIOXRHZCV-UHFFFAOYSA-N
MW551.80 g/mol
LogP9.73
Rot. Bonds6

About 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (PubChem CID 90305347) has the molecular formula C36H41NO2S and a molecular weight of 551.80 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
PubChem CID90305347
Molecular FormulaC36H41NO2S
Molecular Weight551.80 g/mol
Exact Mass551.29
IUPAC Name2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(Sc3ccc(N(C)C)cc3C)cc12
InChIInChI=1S/C36H41NO2S/c1-7-35(8-2)15-17-36(18-16-35)28-12-10-9-11-25(28)34-27-21-33(31(39-6)20-26(27)30(38)22-29(34)36)40-32-14-13-24(37(4)5)19-23(32)3/h9-14,19-22,38H,7-8,15-18H2,1-6H3
InChIKeyVWNHBHIOXRHZCV-UHFFFAOYSA-N
XLogP9.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.80
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 167194579
7,7-diethyl-2,3-dimethoxybenzo[c]fluoren-5-ol
CID 170317987
2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90337913
1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 69097264
2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol
CID 164811283
3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 90337871
1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol
CID 90194884
(2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenyl]-2,6-dimethylmorpholine
CID 90337891
[4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol
CID 90337875
2,3-dimethoxy-7-(trifluoromethyl)benzo[c]fluorene-5,7-diol
CID 67228250
7-methoxy-7-methyl-3-methylsulfanyl-2-(sulfanylmethyl)benzo[c]fluoren-5-ol
CID 87693158
2,3-dimethoxy-1',1',5',5'-tetramethyl-9-phenylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 161242797

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The IUPAC name of 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (CID 90305347) is 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.
What is the SMILES notation for 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The canonical SMILES for 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is CCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(Sc3ccc(N(C)C)cc3C)cc12.
What is the InChIKey of 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The InChIKey is VWNHBHIOXRHZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO2S/c1-7-35(8-2)15-17-36(18-16-35)28-12-10-9-11-25(28)34-27-21-33(31(39-6)20-26(27)30(38)22-29(34)36)40-32-14-13-24(37(4)5)19-23(32)3/h9-14,19-22,38H,7-8,15-18H2,1-6H3.
What are the key properties of 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol has a molecular weight of 551.80 g/mol, XLogP of 9.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is sourced from PubChem (CID 90305347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).