methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate

C10H12O2S — CID 19038176

IUPACmethyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)C1CSC2C=CC=CC21
InChIInChI=1S/C10H12O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-5,7-9H,6H2,1H3
InChIKeyQERBGAFPIRGHBS-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.63
Rot. Bonds1

About methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19038176) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19038176
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namemethyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)C1CSC2C=CC=CC21
InChIInChI=1S/C10H12O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-5,7-9H,6H2,1H3
InChIKeyQERBGAFPIRGHBS-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate (CID 19038176) is methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)C1CSC2C=CC=CC21.
What is the InChIKey of methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QERBGAFPIRGHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-5,7-9H,6H2,1H3.
What are the key properties of methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19038176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).