ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate

C11H16O2S — CID 10036118

IUPACethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H]2CSC[C@H]21
InChIInChI=1S/C11H16O2S/c1-2-13-11(12)9-5-3-4-8-6-14-7-10(8)9/h3-4,8-10H,2,5-7H2,1H3/t8-,9-,10-/m1/s1
InChIKeyRNVWYQUEKSNLHT-OPRDCNLKSA-N
MW212.31 g/mol
LogP2.10
Rot. Bonds2

About ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate

ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate (PubChem CID 10036118) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
PubChem CID10036118
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H]2CSC[C@H]21
InChIInChI=1S/C11H16O2S/c1-2-13-11(12)9-5-3-4-8-6-14-7-10(8)9/h3-4,8-10H,2,5-7H2,1H3/t8-,9-,10-/m1/s1
InChIKeyRNVWYQUEKSNLHT-OPRDCNLKSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(Cyclohex-3-ene-1-carbonyloxy)ethylsulfanyl]ethyl cyclohex-3-ene-1-carboxylate
CID 235355
dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
Dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 558725
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
Ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122696
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
3-Methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002997
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
Prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
But-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660784
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
The IUPAC name of ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate (CID 10036118) is ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
The canonical SMILES for ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate is CCOC(=O)[C@@H]1CC=C[C@@H]2CSC[C@H]21.
What is the InChIKey of ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
The InChIKey is RNVWYQUEKSNLHT-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-13-11(12)9-5-3-4-8-6-14-7-10(8)9/h3-4,8-10H,2,5-7H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate has a molecular weight of 212.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate is sourced from PubChem (CID 10036118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).