1-(3-but-2-ynylsulfanylphenyl)ethanone

C12H12OS — CID 64661103

IUPAC1-(3-but-2-ynylsulfanylphenyl)ethanone
SMILESCC#CCSc1cccc(C(C)=O)c1
InChIInChI=1S/C12H12OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9H,8H2,1-2H3
InChIKeyDYUNZUKGMUYKSD-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.00
Rot. Bonds3

About 1-(3-but-2-ynylsulfanylphenyl)ethanone

1-(3-but-2-ynylsulfanylphenyl)ethanone (PubChem CID 64661103) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(3-but-2-ynylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-but-2-ynylsulfanylphenyl)ethanone
PubChem CID64661103
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name1-(3-but-2-ynylsulfanylphenyl)ethanone
SMILESCC#CCSc1cccc(C(C)=O)c1
InChIInChI=1S/C12H12OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9H,8H2,1-2H3
InChIKeyDYUNZUKGMUYKSD-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-but-2-ynylsulfanylphenyl)ethanone 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

3-but-2-ynylsulfanylaniline
CID 79133691
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
CID 114934300
2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
CID 64660695
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-2-ynylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-but-2-ynylsulfanylphenyl)ethanone (CID 64661103) is 1-(3-but-2-ynylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-but-2-ynylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-but-2-ynylsulfanylphenyl)ethanone is CC#CCSc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-but-2-ynylsulfanylphenyl)ethanone?
The InChIKey is DYUNZUKGMUYKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13/h5-7,9H,8H2,1-2H3.
What are the key properties of 1-(3-but-2-ynylsulfanylphenyl)ethanone?
1-(3-but-2-ynylsulfanylphenyl)ethanone has a molecular weight of 204.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-2-ynylsulfanylphenyl)ethanone is sourced from PubChem (CID 64661103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).