[(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone

C20H22O2S — CID 11141978

IUPAC[(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone
SMILESCc1ccc(S[C@H]2CCC[C@H](O)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-14-10-12-16(13-11-14)23-18-9-5-8-17(21)19(18)20(22)15-6-3-2-4-7-15/h2-4,6-7,10-13,17-19,21H,5,8-9H2,1H3/t17-,18-,19-/m0/s1
InChIKeyVUPJHSMKHDISCP-FHWLQOOXSA-N
MW326.46 g/mol
LogP4.50
Rot. Bonds4

About [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone

[(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone (PubChem CID 11141978) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone
PubChem CID11141978
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name[(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone
SMILESCc1ccc(S[C@H]2CCC[C@H](O)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O2S/c1-14-10-12-16(13-11-14)23-18-9-5-8-17(21)19(18)20(22)15-6-3-2-4-7-15/h2-4,6-7,10-13,17-19,21H,5,8-9H2,1H3/t17-,18-,19-/m0/s1
InChIKeyVUPJHSMKHDISCP-FHWLQOOXSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone?
The IUPAC name of [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone (CID 11141978) is [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone?
The canonical SMILES for [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone is Cc1ccc(S[C@H]2CCC[C@H](O)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone?
The InChIKey is VUPJHSMKHDISCP-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H22O2S/c1-14-10-12-16(13-11-14)23-18-9-5-8-17(21)19(18)20(22)15-6-3-2-4-7-15/h2-4,6-7,10-13,17-19,21H,5,8-9H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone?
[(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone has a molecular weight of 326.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone is sourced from PubChem (CID 11141978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).