(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone

C13H16O3S — CID 62390362

IUPAC(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16O3S/c1-2-10-5-3-4-6-12(10)13(14)11-7-8-17(15,16)9-11/h3-6,11H,2,7-9H2,1H3
InChIKeyFYTLVVBVCZHWKH-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.87
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone

(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone (PubChem CID 62390362) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
PubChem CID62390362
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16O3S/c1-2-10-5-3-4-6-12(10)13(14)11-7-8-17(15,16)9-11/h3-6,11H,2,7-9H2,1H3
InChIKeyFYTLVVBVCZHWKH-UHFFFAOYSA-N
XLogP1.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 112670820
(3-ethylcyclohexyl)-(2-ethylphenyl)methanone
CID 114976419
(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911303
(1,1-dioxothiolan-3-yl)-(4-methylfuran-3-yl)methanone
CID 131071085
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637
(2-ethylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944562
(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 41282814
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 55714786
3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothiolan-3-yl)methanone
CID 114744329

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone (CID 62390362) is (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone is CCc1ccccc1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone?
The InChIKey is FYTLVVBVCZHWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-10-5-3-4-6-12(10)13(14)11-7-8-17(15,16)9-11/h3-6,11H,2,7-9H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone?
(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone has a molecular weight of 252.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone is sourced from PubChem (CID 62390362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).