1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol

C27H30ClFOS — CID 22004932

IUPAC1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(Cl)cc2)c1CSc1ccc(F)cc1
InChIInChI=1S/C27H30ClFOS/c1-16(2)23-14-24(17(3)4)26(18(5)30)27(19-6-8-20(28)9-7-19)25(23)15-31-22-12-10-21(29)11-13-22/h6-14,16-18,30H,15H2,1-5H3
InChIKeyGHBDKPMSPLDASO-UHFFFAOYSA-N
MW457.05 g/mol
LogP8.74
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol

1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol (PubChem CID 22004932) has the molecular formula C27H30ClFOS and a molecular weight of 457.05 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
PubChem CID22004932
Molecular FormulaC27H30ClFOS
Molecular Weight457.05 g/mol
Exact Mass456.17
IUPAC Name1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(Cl)cc2)c1CSc1ccc(F)cc1
InChIInChI=1S/C27H30ClFOS/c1-16(2)23-14-24(17(3)4)26(18(5)30)27(19-6-8-20(28)9-7-19)25(23)15-31-22-12-10-21(29)11-13-22/h6-14,16-18,30H,15H2,1-5H3
InChIKeyGHBDKPMSPLDASO-UHFFFAOYSA-N
XLogP8.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.05
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol with MolForge

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Related Compounds

(1S,2S)-2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanol
CID 16220330
[5-(4-Chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-ylthiophen-3-yl]methanol
CID 11121971
2-(4-Chlorophenyl)sulfanyl-1,4-diphenylbutan-1-ol
CID 10992256
1,1-Bis(4-chlorophenyl)-2-[(4-fluorophenyl)sulfanyl]-1-ethanol
CID 2767153
1-(4-Chlorophenyl)-2-(4-fluorophenyl)sulfanylethanol
CID 60724072
1-[2-(4-Fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol
CID 20647495
[2-(4-Fluorophenyl)-3-(phenylsulfanylmethyl)-4,6-di(propan-2-yl)phenyl]methanol
CID 20647506
1-[2-(4-Fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol
CID 22004945
(+)-3,5-Diisopropyl-2-[(p-tolylthio)methyl]-6-(1-hydroxyethyl)-4'-fluoro-1,1'-biphenyl
CID 22005006
1-[3-[(4-Fluorophenyl)sulfanylmethyl]-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol
CID 22005012
1-[3-[(4-Fluorophenyl)sulfanylmethyl]-2-(4-methylphenyl)-4,6-di(propan-2-yl)phenyl]ethanol
CID 22005031
[2-(4-Fluorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]methanol
CID 22005068

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol (CID 22004932) is 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol is CC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(Cl)cc2)c1CSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
The InChIKey is GHBDKPMSPLDASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFOS/c1-16(2)23-14-24(17(3)4)26(18(5)30)27(19-6-8-20(28)9-7-19)25(23)15-31-22-12-10-21(29)11-13-22/h6-14,16-18,30H,15H2,1-5H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol?
1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol has a molecular weight of 457.05 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-[(4-fluorophenyl)sulfanylmethyl]-4,6-di(propan-2-yl)phenyl]ethanol is sourced from PubChem (CID 22004932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).