4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one

C15H20O3S — CID 23238591

IUPAC4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one
SMILESCC(=O)CC(O)C1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C15H20O3S/c1-12(16)11-14(17)15(7-9-18-10-8-15)19-13-5-3-2-4-6-13/h2-6,14,17H,7-11H2,1H3
InChIKeyWMMAUOJMNBHPPK-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.67
Rot. Bonds5

About 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one

4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one (PubChem CID 23238591) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one
PubChem CID23238591
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one
SMILESCC(=O)CC(O)C1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C15H20O3S/c1-12(16)11-14(17)15(7-9-18-10-8-15)19-13-5-3-2-4-6-13/h2-6,14,17H,7-11H2,1H3
InChIKeyWMMAUOJMNBHPPK-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
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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
(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
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S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one?
The IUPAC name of 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one (CID 23238591) is 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one is CC(=O)CC(O)C1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one?
The InChIKey is WMMAUOJMNBHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-12(16)11-14(17)15(7-9-18-10-8-15)19-13-5-3-2-4-6-13/h2-6,14,17H,7-11H2,1H3.
What are the key properties of 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one?
4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one has a molecular weight of 280.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one is sourced from PubChem (CID 23238591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).