3-(benzenesulfinyl)-4-ethyloxolan-2-one

C12H14O3S — CID 86123470

IUPAC3-(benzenesulfinyl)-4-ethyloxolan-2-one
SMILESCCC1COC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-9-8-15-12(13)11(9)16(14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyIFAQBBQKOVMTBQ-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.75
Rot. Bonds3

About 3-(benzenesulfinyl)-4-ethyloxolan-2-one

3-(benzenesulfinyl)-4-ethyloxolan-2-one (PubChem CID 86123470) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-ethyloxolan-2-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-ethyloxolan-2-one
PubChem CID86123470
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(benzenesulfinyl)-4-ethyloxolan-2-one
SMILESCCC1COC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-9-8-15-12(13)11(9)16(14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyIFAQBBQKOVMTBQ-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013129
trans-ethyl (1R,2S)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013130

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
The IUPAC name of 3-(benzenesulfinyl)-4-ethyloxolan-2-one (CID 86123470) is 3-(benzenesulfinyl)-4-ethyloxolan-2-one.
What is the SMILES notation for 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
The canonical SMILES for 3-(benzenesulfinyl)-4-ethyloxolan-2-one is CCC1COC(=O)C1S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
The InChIKey is IFAQBBQKOVMTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-9-8-15-12(13)11(9)16(14)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-4-ethyloxolan-2-one?
3-(benzenesulfinyl)-4-ethyloxolan-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-ethyloxolan-2-one is sourced from PubChem (CID 86123470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).