1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone

C14H18O2S — CID 14489896

IUPAC1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C14H18O2S/c15-12-6-4-5-11(9-12)14(16)10-17-13-7-2-1-3-8-13/h1-3,7-8,11-12,15H,4-6,9-10H2/t11-,12-/m1/s1
InChIKeyBODRPEVGRAMTDM-VXGBXAGGSA-N
MW250.36 g/mol
LogP2.90
Rot. Bonds4

About 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone

1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone (PubChem CID 14489896) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone
PubChem CID14489896
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C14H18O2S/c15-12-6-4-5-11(9-12)14(16)10-17-13-7-2-1-3-8-13/h1-3,7-8,11-12,15H,4-6,9-10H2/t11-,12-/m1/s1
InChIKeyBODRPEVGRAMTDM-VXGBXAGGSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
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CID 12725301
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
(1S,5R,8R,9R)-8-hydroxy-9-phenylsulfanylbicyclo[3.3.1]non-3-en-2-one
CID 60156648
2-Cyclohexyl-2-phenylsulfanylethanol
CID 69954408
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
(1R,2R)-2-[(Phenylsulfanyl)methyl]cyclohexan-1-ol
CID 12843226
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone (CID 14489896) is 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)[C@@H]1CCC[C@@H](O)C1.
What is the InChIKey of 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone?
The InChIKey is BODRPEVGRAMTDM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18O2S/c15-12-6-4-5-11(9-12)14(16)10-17-13-7-2-1-3-8-13/h1-3,7-8,11-12,15H,4-6,9-10H2/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone?
1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone has a molecular weight of 250.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone is sourced from PubChem (CID 14489896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).