3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate

C12H16O3S — CID 99822015

IUPAC3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate
SMILESO=C(OCCC[C@@H]1CCCO1)c1cccs1
InChIInChI=1S/C12H16O3S/c13-12(11-6-3-9-16-11)15-8-2-5-10-4-1-7-14-10/h3,6,9-10H,1-2,4-5,7-8H2/t10-/m0/s1
InChIKeyWNKRGNCBPMSECG-JTQLQIEISA-N
MW240.32 g/mol
LogP2.86
Rot. Bonds5

About 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate

3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate (PubChem CID 99822015) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate.

Molecular Properties

Compound Name3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate
PubChem CID99822015
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate
SMILESO=C(OCCC[C@@H]1CCCO1)c1cccs1
InChIInChI=1S/C12H16O3S/c13-12(11-6-3-9-16-11)15-8-2-5-10-4-1-7-14-10/h3,6,9-10H,1-2,4-5,7-8H2/t10-/m0/s1
InChIKeyWNKRGNCBPMSECG-JTQLQIEISA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(oxan-2-yl)ethyl]thiophene-2-carboxamide
CID 103993193
3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
CID 65166403
[(2R)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl] thiophene-2-carboxylate
CID 1470109
N-[4-[2-[(2R)-oxolan-2-yl]ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 31400597
[(2R)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] thiophene-2-carboxylate
CID 1470160
2-amino-N-[2-(oxolan-2-yl)ethyl]-2-thiophen-2-ylacetamide
CID 115286809
heptyl thiophene-2-carboxylate
CID 574115
3-(oxolan-2-yl)propyl 2-(2-aminophenoxy)acetate
CID 65166038
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
[(2S)-4-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl] thiophene-2-carboxylate
CID 1470140
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-2-ylbutanamide
CID 2530381

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate?
The IUPAC name of 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate (CID 99822015) is 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate.
What is the SMILES notation for 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate?
The canonical SMILES for 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate is O=C(OCCC[C@@H]1CCCO1)c1cccs1.
What is the InChIKey of 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate?
The InChIKey is WNKRGNCBPMSECG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O3S/c13-12(11-6-3-9-16-11)15-8-2-5-10-4-1-7-14-10/h3,6,9-10H,1-2,4-5,7-8H2/t10-/m0/s1.
What are the key properties of 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate?
3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate has a molecular weight of 240.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate is sourced from PubChem (CID 99822015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).