4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one

C14H20O2S — CID 14692816

IUPAC4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one
SMILESCC(=O)CC(O)CC(C)Sc1ccc(C)cc1
InChIInChI=1S/C14H20O2S/c1-10-4-6-14(7-5-10)17-12(3)9-13(16)8-11(2)15/h4-7,12-13,16H,8-9H2,1-3H3
InChIKeyOAGKOIBQTPERDU-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.21
Rot. Bonds6

About 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one

4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one (PubChem CID 14692816) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one
PubChem CID14692816
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one
SMILESCC(=O)CC(O)CC(C)Sc1ccc(C)cc1
InChIInChI=1S/C14H20O2S/c1-10-4-6-14(7-5-10)17-12(3)9-13(16)8-11(2)15/h4-7,12-13,16H,8-9H2,1-3H3
InChIKeyOAGKOIBQTPERDU-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
(2R)-2-hydroxy-3-(4-methylphenyl)sulfanylbutanamide
CID 131851094
3-methyl-2-(4-methylphenyl)sulfanylbutanehydrazide
CID 63580962
methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
CID 64709686
1-(4-methylphenyl)sulfanylethane-1,2-diol
CID 71411750
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
1-[(2R)-1,1-bis[(4-methylphenyl)sulfanyl]propan-2-yl]sulfanyl-4-methylbenzene
CID 10024575
1-methyl-4-octan-2-ylsulfanylbenzene
CID 14067707
bis[(4-methylphenyl)sulfanyl]methylsilane
CID 175428448
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
CID 23634809

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one?
The IUPAC name of 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one (CID 14692816) is 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one?
The canonical SMILES for 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one is CC(=O)CC(O)CC(C)Sc1ccc(C)cc1.
What is the InChIKey of 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one?
The InChIKey is OAGKOIBQTPERDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10-4-6-14(7-5-10)17-12(3)9-13(16)8-11(2)15/h4-7,12-13,16H,8-9H2,1-3H3.
What are the key properties of 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one?
4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one has a molecular weight of 252.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one is sourced from PubChem (CID 14692816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).