(4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone

C17H14OS — CID 123828858

IUPAC(4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone
SMILESC=CC(=C)Sc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14OS/c1-3-13(2)19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h3-12H,1-2H2
InChIKeyOSNVTWQRGNFSME-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.71
Rot. Bonds5

About (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone

(4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone (PubChem CID 123828858) has the molecular formula C17H14OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone
PubChem CID123828858
Molecular FormulaC17H14OS
Molecular Weight266.37 g/mol
Exact Mass266.08
IUPAC Name(4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone
SMILESC=CC(=C)Sc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14OS/c1-3-13(2)19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h3-12H,1-2H2
InChIKeyOSNVTWQRGNFSME-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminosulfanylphenyl)-phenylmethanone
CID 174353142
chloroethene;diphenylmethanone
CID 159955636
diphenylmethanone
CID 3102
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
S-(4-benzoylphenyl) 2,3-dimethylbutanethioate
CID 144560544
S-phenyl prop-2-enethioate
CID 10940854
diphenylmethanone;gold
CID 174931146
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316

Frequently Asked Questions

What is the IUPAC name of (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone?
The IUPAC name of (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone (CID 123828858) is (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone.
What is the SMILES notation for (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone?
The canonical SMILES for (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone is C=CC(=C)Sc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone?
The InChIKey is OSNVTWQRGNFSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14OS/c1-3-13(2)19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h3-12H,1-2H2.
What are the key properties of (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone?
(4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone has a molecular weight of 266.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-buta-1,3-dien-2-ylsulfanylphenyl)-phenylmethanone is sourced from PubChem (CID 123828858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).