4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one

C17H15NO2S — CID 56671908

IUPAC4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one
SMILESO=C(CCCc1ccccc1)n1c(=S)oc2ccccc21
InChIInChI=1S/C17H15NO2S/c19-16(12-6-9-13-7-2-1-3-8-13)18-14-10-4-5-11-15(14)20-17(18)21/h1-5,7-8,10-11H,6,9,12H2
InChIKeyRNYAXQPKKCKWFE-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.63
Rot. Bonds4

About 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one

4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one (PubChem CID 56671908) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one
PubChem CID56671908
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one
SMILESO=C(CCCc1ccccc1)n1c(=S)oc2ccccc21
InChIInChI=1S/C17H15NO2S/c19-16(12-6-9-13-7-2-1-3-8-13)18-14-10-4-5-11-15(14)20-17(18)21/h1-5,7-8,10-11H,6,9,12H2
InChIKeyRNYAXQPKKCKWFE-UHFFFAOYSA-N
XLogP4.63
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one
CID 71348638
2-phenoxy-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)ethanone
CID 56678613
3-[3-(4-propylphenyl)propanoyl]-1,3-benzoxazol-2-one
CID 149456763
(E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one
CID 14089747
5-phenylpentan-2-one
CID 16701
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylpropyl)propanamide
CID 27844689
(4-methoxyphenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
CID 683815
(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid
CID 18638482
4-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912310
15-phenylpentadecanoic acid
CID 2737151
4-phenylbutanoyl chloride
CID 11789865

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one?
The IUPAC name of 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one (CID 56671908) is 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one.
What is the SMILES notation for 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one?
The canonical SMILES for 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one is O=C(CCCc1ccccc1)n1c(=S)oc2ccccc21.
What is the InChIKey of 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one?
The InChIKey is RNYAXQPKKCKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-16(12-6-9-13-7-2-1-3-8-13)18-14-10-4-5-11-15(14)20-17(18)21/h1-5,7-8,10-11H,6,9,12H2.
What are the key properties of 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one?
4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one has a molecular weight of 297.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)butan-1-one is sourced from PubChem (CID 56671908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).