6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one

C15H20O2S — CID 11254095

IUPAC6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
SMILESCC(=O)CCCC(O)C1(Sc2ccccc2)CC1
InChIInChI=1S/C15H20O2S/c1-12(16)6-5-9-14(17)15(10-11-15)18-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3
InChIKeyWOUSBFQRWRUOHH-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.43
Rot. Bonds7

About 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one

6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one (PubChem CID 11254095) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one.

Molecular Properties

Compound Name6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
PubChem CID11254095
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
SMILESCC(=O)CCCC(O)C1(Sc2ccccc2)CC1
InChIInChI=1S/C15H20O2S/c1-12(16)6-5-9-14(17)15(10-11-15)18-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3
InChIKeyWOUSBFQRWRUOHH-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
Octadecanethioic acid, 12-hydroxy-, S-phenyl ester
CID 12282853
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 (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
4-Hydroxy-4-[(1-phenylthio)cyclobutyl]-2-butanone
CID 16039107
5-Hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one
CID 86205255
S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
CID 101145103
S-phenyl 3-cyclohexyl-3-hydroxypropanethioate
CID 102177291

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one?
The IUPAC name of 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one (CID 11254095) is 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one.
What is the SMILES notation for 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one?
The canonical SMILES for 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one is CC(=O)CCCC(O)C1(Sc2ccccc2)CC1.
What is the InChIKey of 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one?
The InChIKey is WOUSBFQRWRUOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12(16)6-5-9-14(17)15(10-11-15)18-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3.
What are the key properties of 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one?
6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one has a molecular weight of 264.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one is sourced from PubChem (CID 11254095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).