3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one

C16H20O2S — CID 11687722

IUPAC3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CC(=O)C(C)(Sc2ccccc2)C(O)C1
InChIInChI=1S/C16H20O2S/c1-11(2)12-9-14(17)16(3,15(18)10-12)19-13-7-5-4-6-8-13/h4-8,12,14,17H,1,9-10H2,2-3H3
InChIKeyGLVMTVSWQYCZFR-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.45
Rot. Bonds3

About 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one

3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 11687722) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID11687722
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CC(=O)C(C)(Sc2ccccc2)C(O)C1
InChIInChI=1S/C16H20O2S/c1-11(2)12-9-14(17)16(3,15(18)10-12)19-13-7-5-4-6-8-13/h4-8,12,14,17H,1,9-10H2,2-3H3
InChIKeyGLVMTVSWQYCZFR-UHFFFAOYSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
CID 123861497
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
8-Hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 12555691
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358
3-Hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
CID 14018872
trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
CID 14018873
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 101145100
S-phenyl 3-cyclohexyl-3-hydroxypropanethioate
CID 102177291

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 11687722) is 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)C1CC(=O)C(C)(Sc2ccccc2)C(O)C1.
What is the InChIKey of 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is GLVMTVSWQYCZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-11(2)12-9-14(17)16(3,15(18)10-12)19-13-7-5-4-6-8-13/h4-8,12,14,17H,1,9-10H2,2-3H3.
What are the key properties of 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 276.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 11687722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).