1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone

C13H16O4S — CID 115050015

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16O4S/c1-9(14)11-4-2-3-5-12(11)13(15)10-6-7-18(16,17)8-10/h2-5,10,13,15H,6-8H2,1H3
InChIKeyMABBSCPMUBBITE-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.36
Rot. Bonds3

About 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone

1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone (PubChem CID 115050015) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
PubChem CID115050015
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16O4S/c1-9(14)11-4-2-3-5-12(11)13(15)10-6-7-18(16,17)8-10/h2-5,10,13,15H,6-8H2,1H3
InChIKeyMABBSCPMUBBITE-UHFFFAOYSA-N
XLogP1.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
CID 64906431
[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
CID 115050236
(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 64506367
(2,5-dibromophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904990
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
1-[2-[cyclopropyl(fluoro)methyl]phenyl]ethanone
CID 115019022
(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 79977858
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
CID 115049569
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 82823031
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone (CID 115050015) is 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone is CC(=O)c1ccccc1C(O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
The InChIKey is MABBSCPMUBBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(14)11-4-2-3-5-12(11)13(15)10-6-7-18(16,17)8-10/h2-5,10,13,15H,6-8H2,1H3.
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone has a molecular weight of 268.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone is sourced from PubChem (CID 115050015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).