(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

C60H78F10O6S4 — CID 161453132

IUPAC(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
SMILESCOc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCOCCCCCSCCCC(F)(F)C(F)(F)F)cc1.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H41F5O3S2.C29H37F5O3S2/c1-29(23-10-12-24(37-2)13-11-23)22-41-28-21-25(38-3)14-15-26(28)27(29)9-7-18-39-17-5-4-6-19-40-20-8-16-30(32,33)31(34,35)36;1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-5-16-37-15-3-2-4-17-38-18-6-14-28(30,31)29(32,33)34/h10-15,21,27H,4-9,16-20,22H2,1-3H3;8-13,19,25,35-36H,2-7,14-18,20H2,1H3/t27-,29-;25-,27-/m11/s1
InChIKeyWAUIRSMXVJDTJT-XWYPCHTGSA-N
MW1213.53 g/mol
LogP18.45
Rot. Bonds32

About (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

(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 (PubChem CID 161453132) has the molecular formula C60H78F10O6S4 and a molecular weight of 1213.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161453132
Molecular FormulaC60H78F10O6S4
Molecular Weight1213.53 g/mol
Exact Mass1212.45
IUPAC Name(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
SMILESCOc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCOCCCCCSCCCC(F)(F)C(F)(F)F)cc1.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H41F5O3S2.C29H37F5O3S2/c1-29(23-10-12-24(37-2)13-11-23)22-41-28-21-25(38-3)14-15-26(28)27(29)9-7-18-39-17-5-4-6-19-40-20-8-16-30(32,33)31(34,35)36;1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-5-16-37-15-3-2-4-17-38-18-6-14-28(30,31)29(32,33)34/h10-15,21,27H,4-9,16-20,22H2,1-3H3;8-13,19,25,35-36H,2-7,14-18,20H2,1H3/t27-,29-;25-,27-/m11/s1
InChIKeyWAUIRSMXVJDTJT-XWYPCHTGSA-N
XLogP18.45
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.53
LogP ≤ 518.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-{3-{4-[2-(4,4,5,5,5-pentafluoropentylthio)ethoxy]phenoxy)propyl}thiochroman
CID 22033010
2-[8-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol
CID 22033013
(3RS,4RS)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-{9-[2-(2,2,2-trifluoroethoxy)ethylthio}nonyl}thiochroman
CID 22033036
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-{3-{4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy}propyl}thiochroman
CID 22033039
4-(9-Hydroxynonyl)-3-(4-fluorophenyl)-7-methoxy-3-methylthiochroman
CID 22033044
6,6,7,7,7-Pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid
CID 22033076
(3RS,4RS)-7-methoxymethoxy-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-{3-{4-[2-(4,4,5,5,5-pentafluoropentylthio)ethoxy]phenoxy}propyl}thiochroman
CID 22033190
6,6,7,7,7-Pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid
CID 22033225
3-(4-Fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene
CID 22033242
9-[4-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
CID 22033251
8-[4-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
CID 22033264
3-(4-Fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
CID 22033275

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCOCCCCCSCCCC(F)(F)C(F)(F)F)cc1.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is WAUIRSMXVJDTJT-XWYPCHTGSA-N. The full InChI is InChI=1S/C31H41F5O3S2.C29H37F5O3S2/c1-29(23-10-12-24(37-2)13-11-23)22-41-28-21-25(38-3)14-15-26(28)27(29)9-7-18-39-17-5-4-6-19-40-20-8-16-30(32,33)31(34,35)36;1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-5-16-37-15-3-2-4-17-38-18-6-14-28(30,31)29(32,33)34/h10-15,21,27H,4-9,16-20,22H2,1-3H3;8-13,19,25,35-36H,2-7,14-18,20H2,1H3/t27-,29-;25-,27-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 1213.53 g/mol, XLogP of 18.45, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161453132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).