1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone

C14H18O3S — CID 115049569

IUPAC1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H18O3S/c1-10(14-6-7-18(16,17)9-14)12-4-3-5-13(8-12)11(2)15/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyGVIOGBWXCVVOGP-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.43
Rot. Bonds3

About 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone

1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone (PubChem CID 115049569) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
PubChem CID115049569
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H18O3S/c1-10(14-6-7-18(16,17)9-14)12-4-3-5-13(8-12)11(2)15/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyGVIOGBWXCVVOGP-UHFFFAOYSA-N
XLogP2.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]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

1-[3-(1-piperidin-4-ylethyl)phenyl]ethanone
CID 115038500
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone
CID 64662312
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050015
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-propan-2-ylphenyl)methanone
CID 171947769
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
1,3-bis(1-cyclopropylethyl)benzene
CID 91412493
(2R)-2-(3-acetylphenyl)propanenitrile
CID 124562052
1-(3-acetylphenyl)ethyl acetate
CID 155934907
3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
CID 79422119

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone?
The IUPAC name of 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone (CID 115049569) is 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone is CC(=O)c1cccc(C(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone?
The InChIKey is GVIOGBWXCVVOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(14-6-7-18(16,17)9-14)12-4-3-5-13(8-12)11(2)15/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone?
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone has a molecular weight of 266.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone is sourced from PubChem (CID 115049569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).