(2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one

C16H20OS — CID 101187363

IUPAC(2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C16H20OS/c1-11(2)13-9-15(17)12(3)16(10-13)18-14-7-5-4-6-8-14/h4-8,12-13,16H,1,9-10H2,2-3H3/t12-,13-,16-/m0/s1
InChIKeyQREMKDNTSICFFJ-XEZPLFJOSA-N
MW260.40 g/mol
LogP4.34
Rot. Bonds3

About (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one

(2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 101187363) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID101187363
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C16H20OS/c1-11(2)13-9-15(17)12(3)16(10-13)18-14-7-5-4-6-8-14/h4-8,12-13,16H,1,9-10H2,2-3H3/t12-,13-,16-/m0/s1
InChIKeyQREMKDNTSICFFJ-XEZPLFJOSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 101187363) is (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)[C@H](C)[C@@H](Sc2ccccc2)C1.
What is the InChIKey of (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is QREMKDNTSICFFJ-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H20OS/c1-11(2)13-9-15(17)12(3)16(10-13)18-14-7-5-4-6-8-14/h4-8,12-13,16H,1,9-10H2,2-3H3/t12-,13-,16-/m0/s1.
What are the key properties of (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 260.40 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 101187363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).