2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one

C14H18O2S — CID 10444816

IUPAC2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one
SMILESCC(O)C1C(=O)CCCC1Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-10(15)14-12(16)8-5-9-13(14)17-11-6-3-2-4-7-11/h2-4,6-7,10,13-15H,5,8-9H2,1H3
InChIKeyYLRXDCBMOTYAIX-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.90
Rot. Bonds3

About 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one

2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one (PubChem CID 10444816) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one
PubChem CID10444816
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one
SMILESCC(O)C1C(=O)CCCC1Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-10(15)14-12(16)8-5-9-13(14)17-11-6-3-2-4-7-11/h2-4,6-7,10,13-15H,5,8-9H2,1H3
InChIKeyYLRXDCBMOTYAIX-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
2-[(Phenylsulfanyl)methyl]cyclohexane-1-carboxylic acid
CID 12725301
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
CID 14692818
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
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
(1S,5R,8R,9R)-8-hydroxy-9-phenylsulfanylbicyclo[3.3.1]non-3-en-2-one
CID 60156648
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one (CID 10444816) is 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one is CC(O)C1C(=O)CCCC1Sc1ccccc1.
What is the InChIKey of 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one?
The InChIKey is YLRXDCBMOTYAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10(15)14-12(16)8-5-9-13(14)17-11-6-3-2-4-7-11/h2-4,6-7,10,13-15H,5,8-9H2,1H3.
What are the key properties of 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one?
2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one has a molecular weight of 250.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 10444816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).