(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one

C11H12O3S — CID 155934347

IUPAC(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
SMILESCC1(C)C[C@@H](C(=O)c2cccs2)C(=O)O1
InChIInChI=1S/C11H12O3S/c1-11(2)6-7(10(13)14-11)9(12)8-4-3-5-15-8/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyKVOSJRHNOFKCLX-ZETCQYMHSA-N
MW224.28 g/mol
LogP2.27
Rot. Bonds2

About (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one

(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one (PubChem CID 155934347) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
PubChem CID155934347
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
SMILESCC1(C)C[C@@H](C(=O)c2cccs2)C(=O)O1
InChIInChI=1S/C11H12O3S/c1-11(2)6-7(10(13)14-11)9(12)8-4-3-5-15-8/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyKVOSJRHNOFKCLX-ZETCQYMHSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

thiophen-2-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688223
(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 102478075
(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 102478077
azetidin-3-yl(thiophen-2-yl)methanone
CID 58080702
1,2,3,4-tetrahydroisoquinolin-4-yl(thiophen-2-yl)methanone
CID 116573474
[(1S,3S)-3-(2-hydroxyphenyl)-2,2-dimethylcyclopropyl]-thiophen-2-ylmethanone
CID 154720984
(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
CID 64740221
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-thiophen-2-ylmethanone
CID 175855231
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
CID 79912888
N-[3-[(2,2,5,5-tetramethyloxolan-3-yl)amino]propyl]thiophene-2-carboxamide
CID 75471381
1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 116920934
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
CID 11265236

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one?
The IUPAC name of (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one (CID 155934347) is (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one.
What is the SMILES notation for (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one?
The canonical SMILES for (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one is CC1(C)C[C@@H](C(=O)c2cccs2)C(=O)O1.
What is the InChIKey of (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one?
The InChIKey is KVOSJRHNOFKCLX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12O3S/c1-11(2)6-7(10(13)14-11)9(12)8-4-3-5-15-8/h3-5,7H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one?
(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one has a molecular weight of 224.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one is sourced from PubChem (CID 155934347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).