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

C49H59F5O3S3 — CID 91415074

IUPAC3,7-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
SMILESCc1ccc2c(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.C18H18OS/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;1-12-8-9-14-16(10-12)20-11-18(3,17(14)19)15-7-5-4-6-13(15)2/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
InChIKeyXPSGBMBSIOHJBV-FVCCKRRMSA-N
MW887.20 g/mol
LogP14.24
Rot. Bonds16

About 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

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 (PubChem CID 91415074) has the molecular formula C49H59F5O3S3 and a molecular weight of 887.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,7-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
PubChem CID91415074
Molecular FormulaC49H59F5O3S3
Molecular Weight887.20 g/mol
Exact Mass886.35
IUPAC Name3,7-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
SMILESCc1ccc2c(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.C18H18OS/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;1-12-8-9-14-16(10-12)20-11-18(3,17(14)19)15-7-5-4-6-13(15)2/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
InChIKeyXPSGBMBSIOHJBV-FVCCKRRMSA-N
XLogP14.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.20
LogP ≤ 514.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol
CID 90772619
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
CID 90981724
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 91345181
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
CID 91355945
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)decanoic acid
CID 91426818
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
CID 91461848
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
CID 91603166
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoic acid
CID 157151080
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
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate
CID 161159482
10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
CID 50915302
6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid
CID 158300540

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(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 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?
The InChIKey is XPSGBMBSIOHJBV-FVCCKRRMSA-N. The full InChI is InChI=1S/C31H41F5O2S2.C18H18OS/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;1-12-8-9-14-16(10-12)20-11-18(3,17(14)19)15-7-5-4-6-13(15)2/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 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?
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 has a molecular weight of 887.20 g/mol, XLogP of 14.24, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91415074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).