7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol

C49H59F5O4S3 — CID 159843231

IUPAC7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCOc1ccc2c(c1)SCC(C)(c1ccccc1C)C2=O.Cc1ccccc1[C@@]1(C)CSc2cc(O)ccc2[C@H]1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H41F5O2S2.C18H18O2S/c1-23-13-9-10-14-26(23)29(2)22-39-28-21-24(37)16-17-25(28)27(29)15-8-6-4-3-5-7-11-19-40(38)20-12-18-30(32,33)31(34,35)36;1-12-6-4-5-7-15(12)18(2)11-21-16-10-13(20-3)8-9-14(16)17(18)19/h9-10,13-14,16-17,21,27,37H,3-8,11-12,15,18-20,22H2,1-2H3;4-10H,11H2,1-3H3/t27-,29-,40?;/m1./s1
InChIKeyNOYMOJBJXDZIMS-FVCCKRRMSA-N
MW903.20 g/mol
LogP13.95
Rot. Bonds17

About 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol

7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 159843231) has the molecular formula C49H59F5O4S3 and a molecular weight of 903.20 g/mol. Its IUPAC name is 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
PubChem CID159843231
Molecular FormulaC49H59F5O4S3
Molecular Weight903.20 g/mol
Exact Mass902.35
IUPAC Name7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCOc1ccc2c(c1)SCC(C)(c1ccccc1C)C2=O.Cc1ccccc1[C@@]1(C)CSc2cc(O)ccc2[C@H]1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H41F5O2S2.C18H18O2S/c1-23-13-9-10-14-26(23)29(2)22-39-28-21-24(37)16-17-25(28)27(29)15-8-6-4-3-5-7-11-19-40(38)20-12-18-30(32,33)31(34,35)36;1-12-6-4-5-7-15(12)18(2)11-21-16-10-13(20-3)8-9-14(16)17(18)19/h9-10,13-14,16-17,21,27,37H,3-8,11-12,15,18-20,22H2,1-2H3;4-10H,11H2,1-3H3/t27-,29-,40?;/m1./s1
InChIKeyNOYMOJBJXDZIMS-FVCCKRRMSA-N
XLogP13.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.20
LogP ≤ 513.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
CID 91415074
[(4-Tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-lambda3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 153325713
6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)
CID 158764119
Bis(4-fluorophenyl)methanone;[4-[4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-(4-fluorophenyl)methanone;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenol;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol;methane
CID 161051889
(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene
CID 161453132
7-Hydroxy-3-(4-methoxyphenyl)-2,3-dihydrothiochromen-4-one
CID 141243409
ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one
CID 142068386
methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate
CID 157235684
4-[9-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-ol;7-methoxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one
CID 157556976
CID 157708807
CID 157708807
methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate
CID 158169523
9-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate
CID 158235620

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (CID 159843231) is 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is COc1ccc2c(c1)SCC(C)(c1ccccc1C)C2=O.Cc1ccccc1[C@@]1(C)CSc2cc(O)ccc2[C@H]1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is NOYMOJBJXDZIMS-FVCCKRRMSA-N. The full InChI is InChI=1S/C31H41F5O2S2.C18H18O2S/c1-23-13-9-10-14-26(23)29(2)22-39-28-21-24(37)16-17-25(28)27(29)15-8-6-4-3-5-7-11-19-40(38)20-12-18-30(32,33)31(34,35)36;1-12-6-4-5-7-15(12)18(2)11-21-16-10-13(20-3)8-9-14(16)17(18)19/h9-10,13-14,16-17,21,27,37H,3-8,11-12,15,18-20,22H2,1-2H3;4-10H,11H2,1-3H3/t27-,29-,40?;/m1./s1.
What are the key properties of 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 903.20 g/mol, XLogP of 13.95, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 159843231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).