diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate

C13H18O4S — CID 57333024

IUPACdiethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate
SMILESCCOC(=O)[C@]12C=CS[C@@]1(C(=O)OCC)CCC2
InChIInChI=1S/C13H18O4S/c1-3-16-10(14)12-6-5-7-13(12,18-9-8-12)11(15)17-4-2/h8-9H,3-7H2,1-2H3/t12-,13+/m0/s1
InChIKeyNLBGMOPGYOMDEG-QWHCGFSZSA-N
MW270.35 g/mol
LogP2.28
Rot. Bonds4

About diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate

diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate (PubChem CID 57333024) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate
PubChem CID57333024
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namediethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate
SMILESCCOC(=O)[C@]12C=CS[C@@]1(C(=O)OCC)CCC2
InChIInChI=1S/C13H18O4S/c1-3-16-10(14)12-6-5-7-13(12,18-9-8-12)11(15)17-4-2/h8-9H,3-7H2,1-2H3/t12-,13+/m0/s1
InChIKeyNLBGMOPGYOMDEG-QWHCGFSZSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate?
The IUPAC name of diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate (CID 57333024) is diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate.
What is the SMILES notation for diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate?
The canonical SMILES for diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate is CCOC(=O)[C@]12C=CS[C@@]1(C(=O)OCC)CCC2.
What is the InChIKey of diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate?
The InChIKey is NLBGMOPGYOMDEG-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-16-10(14)12-6-5-7-13(12,18-9-8-12)11(15)17-4-2/h8-9H,3-7H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate?
diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate has a molecular weight of 270.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,6aS)-5,6-dihydro-4H-cyclopenta[b]thiophene-3a,6a-dicarboxylate is sourced from PubChem (CID 57333024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).