2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol

C21H22ClFOS — CID 141342338

IUPAC2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol
SMILESCC1(C)CCC(C(Sc2ccc(F)cc2)c2ccc(Cl)cc2)=C(O)C1
InChIInChI=1S/C21H22ClFOS/c1-21(2)12-11-18(19(24)13-21)20(14-3-5-15(22)6-4-14)25-17-9-7-16(23)8-10-17/h3-10,20,24H,11-13H2,1-2H3
InChIKeyWCLOPJIAJAQFLA-UHFFFAOYSA-N
MW376.92 g/mol
LogP7.33
Rot. Bonds4

About 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol

2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol (PubChem CID 141342338) has the molecular formula C21H22ClFOS and a molecular weight of 376.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol
PubChem CID141342338
Molecular FormulaC21H22ClFOS
Molecular Weight376.92 g/mol
Exact Mass376.11
IUPAC Name2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol
SMILESCC1(C)CCC(C(Sc2ccc(F)cc2)c2ccc(Cl)cc2)=C(O)C1
InChIInChI=1S/C21H22ClFOS/c1-21(2)12-11-18(19(24)13-21)20(14-3-5-15(22)6-4-14)25-17-9-7-16(23)8-10-17/h3-10,20,24H,11-13H2,1-2H3
InChIKeyWCLOPJIAJAQFLA-UHFFFAOYSA-N
XLogP7.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.92
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol?
The IUPAC name of 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol (CID 141342338) is 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol.
What is the SMILES notation for 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol?
The canonical SMILES for 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol is CC1(C)CCC(C(Sc2ccc(F)cc2)c2ccc(Cl)cc2)=C(O)C1.
What is the InChIKey of 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol?
The InChIKey is WCLOPJIAJAQFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFOS/c1-21(2)12-11-18(19(24)13-21)20(14-3-5-15(22)6-4-14)25-17-9-7-16(23)8-10-17/h3-10,20,24H,11-13H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol?
2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol has a molecular weight of 376.92 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(4-fluorophenyl)sulfanylmethyl]-5,5-dimethylcyclohexen-1-ol is sourced from PubChem (CID 141342338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).