(3-oxo-4-phenylsulfanylbutan-2-yl) acetate

C12H14O3S — CID 536862

IUPAC(3-oxo-4-phenylsulfanylbutan-2-yl) acetate
SMILESCC(=O)OC(C)C(=O)CSc1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(15-10(2)13)12(14)8-16-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyATXBBUJVWLXBJK-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.30
Rot. Bonds5

About (3-oxo-4-phenylsulfanylbutan-2-yl) acetate

(3-oxo-4-phenylsulfanylbutan-2-yl) acetate (PubChem CID 536862) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (3-oxo-4-phenylsulfanylbutan-2-yl) acetate.

Molecular Properties

Compound Name(3-oxo-4-phenylsulfanylbutan-2-yl) acetate
PubChem CID536862
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(3-oxo-4-phenylsulfanylbutan-2-yl) acetate
SMILESCC(=O)OC(C)C(=O)CSc1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(15-10(2)13)12(14)8-16-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyATXBBUJVWLXBJK-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051

Frequently Asked Questions

What is the IUPAC name of (3-oxo-4-phenylsulfanylbutan-2-yl) acetate?
The IUPAC name of (3-oxo-4-phenylsulfanylbutan-2-yl) acetate (CID 536862) is (3-oxo-4-phenylsulfanylbutan-2-yl) acetate.
What is the SMILES notation for (3-oxo-4-phenylsulfanylbutan-2-yl) acetate?
The canonical SMILES for (3-oxo-4-phenylsulfanylbutan-2-yl) acetate is CC(=O)OC(C)C(=O)CSc1ccccc1.
What is the InChIKey of (3-oxo-4-phenylsulfanylbutan-2-yl) acetate?
The InChIKey is ATXBBUJVWLXBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(15-10(2)13)12(14)8-16-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of (3-oxo-4-phenylsulfanylbutan-2-yl) acetate?
(3-oxo-4-phenylsulfanylbutan-2-yl) acetate has a molecular weight of 238.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4-phenylsulfanylbutan-2-yl) acetate is sourced from PubChem (CID 536862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).