(3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one

C12H14O3S — CID 46703725

IUPAC(3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one
SMILESCC[C@H]1C[C@@](C(C)=O)(c2cccs2)C(=O)O1
InChIInChI=1S/C12H14O3S/c1-3-9-7-12(8(2)13,11(14)15-9)10-5-4-6-16-10/h4-6,9H,3,7H2,1-2H3/t9-,12+/m0/s1
InChIKeyPSBURLRBESSPBF-JOYOIKCWSA-N
MW238.31 g/mol
LogP2.30
Rot. Bonds3

About (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one

(3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one (PubChem CID 46703725) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one
PubChem CID46703725
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one
SMILESCC[C@H]1C[C@@](C(C)=O)(c2cccs2)C(=O)O1
InChIInChI=1S/C12H14O3S/c1-3-9-7-12(8(2)13,11(14)15-9)10-5-4-6-16-10/h4-6,9H,3,7H2,1-2H3/t9-,12+/m0/s1
InChIKeyPSBURLRBESSPBF-JOYOIKCWSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.30
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

2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
CID 117169372
N,N-diethyl-1-thiophen-2-ylcyclopropane-1-carboxamide
CID 110698462
2-propyl-1-thiophen-2-ylcyclopropan-1-ol
CID 79332590
trans-(1S,2S)-2-methyl-2-thiophen-2-ylcyclopropane-1-carboxylic acid
CID 94252878
(3-ethyl-1-thiophen-2-ylcyclobutyl)methanamine
CID 65000256
2-chloro-1-(1-thiophen-2-ylcyclopentyl)ethanone
CID 131564842
2-hydroxy-1-(1-thiophen-2-ylcyclopropyl)ethanone
CID 46913895
2-propyl-2-thiophen-2-yl-1,3-dioxolane
CID 83957583
methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate
CID 134967494
N-butyl-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide
CID 110698469
N-(2-amino-2-ethylbutyl)-1-thiophen-2-ylcyclohexane-1-carboxamide
CID 119642271
4-hydroxy-1-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 83709599

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one (CID 46703725) is (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one is CC[C@H]1C[C@@](C(C)=O)(c2cccs2)C(=O)O1.
What is the InChIKey of (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one?
The InChIKey is PSBURLRBESSPBF-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-9-7-12(8(2)13,11(14)15-9)10-5-4-6-16-10/h4-6,9H,3,7H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one?
(3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one has a molecular weight of 238.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one is sourced from PubChem (CID 46703725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).