methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate

C10H12O2S — CID 141349451

IUPACmethyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)C1SCC2CC=CC=C21
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-8-5-3-2-4-7(8)6-13-9/h2-3,5,7,9H,4,6H2,1H3
InChIKeyIRLKMUPRZJCDPY-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.78
Rot. Bonds1

About methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate

methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 141349451) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID141349451
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namemethyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)C1SCC2CC=CC=C21
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-8-5-3-2-4-7(8)6-13-9/h2-3,5,7,9H,4,6H2,1H3
InChIKeyIRLKMUPRZJCDPY-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate (CID 141349451) is methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate is COC(=O)C1SCC2CC=CC=C21.
What is the InChIKey of methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is IRLKMUPRZJCDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-12-10(11)9-8-5-3-2-4-7(8)6-13-9/h2-3,5,7,9H,4,6H2,1H3.
What are the key properties of methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate?
methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 141349451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).