(4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one

C13H16O2S — CID 102470042

IUPAC(4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one
SMILESCC(=O)C[C@@H](O)C1(Sc2ccccc2)CC1
InChIInChI=1S/C13H16O2S/c1-10(14)9-12(15)13(7-8-13)16-11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3/t12-/m1/s1
InChIKeyCHFACNQKONVWGI-GFCCVEGCSA-N
MW236.34 g/mol
LogP2.65
Rot. Bonds5

About (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one

(4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one (PubChem CID 102470042) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one
PubChem CID102470042
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one
SMILESCC(=O)C[C@@H](O)C1(Sc2ccccc2)CC1
InChIInChI=1S/C13H16O2S/c1-10(14)9-12(15)13(7-8-13)16-11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3/t12-/m1/s1
InChIKeyCHFACNQKONVWGI-GFCCVEGCSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
CID 14692818
6-(2-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14692819
6-(3-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14883917
5-Hydroxy-3-phenylsulfanylhexan-2-one
CID 10513339
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12583875
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one?
The IUPAC name of (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one (CID 102470042) is (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one.
What is the SMILES notation for (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one?
The canonical SMILES for (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one is CC(=O)C[C@@H](O)C1(Sc2ccccc2)CC1.
What is the InChIKey of (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one?
The InChIKey is CHFACNQKONVWGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10(14)9-12(15)13(7-8-13)16-11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one?
(4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one is sourced from PubChem (CID 102470042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).