4-(benzenesulfinyl)-5-ethyloxolan-2-one

C12H14O3S — CID 86031247

IUPAC4-(benzenesulfinyl)-5-ethyloxolan-2-one
SMILESCCC1OC(=O)CC1S(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-10-11(8-12(13)15-10)16(14)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyPMLARGAFZHROBN-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.89
Rot. Bonds3

About 4-(benzenesulfinyl)-5-ethyloxolan-2-one

4-(benzenesulfinyl)-5-ethyloxolan-2-one (PubChem CID 86031247) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-5-ethyloxolan-2-one.

Molecular Properties

Compound Name4-(benzenesulfinyl)-5-ethyloxolan-2-one
PubChem CID86031247
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name4-(benzenesulfinyl)-5-ethyloxolan-2-one
SMILESCCC1OC(=O)CC1S(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-10-11(8-12(13)15-10)16(14)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyPMLARGAFZHROBN-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-4-[dimethyl(phenyl)silyl]-5-ethyloxolan-2-one
CID 134948232
(4S,5R)-4-[[dimethyl(phenyl)silyl]methyl]-5-ethyloxolan-2-one
CID 10264713
3-(benzenesulfinyl)-4-ethyloxolan-2-one
CID 86123470
(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
CID 13123124
3-(benzenesulfinyl)-2-methylcyclopentan-1-one
CID 64909171
(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 10914821
5-ethyl-4-(iodomethyl)oxolan-2-one
CID 102016789
(4R)-4-ethyloxetan-2-one
CID 14325240
4-phenyl-5-prop-2-enyloxolan-2-one
CID 14448606
(4R,5R)-5-(hydroxymethyl)-4-phenyloxolan-2-one
CID 25179342
5-(bromomethyl)-4-phenyloxolan-2-one
CID 59051964
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-5-ethyloxolan-2-one?
The IUPAC name of 4-(benzenesulfinyl)-5-ethyloxolan-2-one (CID 86031247) is 4-(benzenesulfinyl)-5-ethyloxolan-2-one.
What is the SMILES notation for 4-(benzenesulfinyl)-5-ethyloxolan-2-one?
The canonical SMILES for 4-(benzenesulfinyl)-5-ethyloxolan-2-one is CCC1OC(=O)CC1S(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfinyl)-5-ethyloxolan-2-one?
The InChIKey is PMLARGAFZHROBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-10-11(8-12(13)15-10)16(14)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3.
What are the key properties of 4-(benzenesulfinyl)-5-ethyloxolan-2-one?
4-(benzenesulfinyl)-5-ethyloxolan-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-5-ethyloxolan-2-one is sourced from PubChem (CID 86031247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).