methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C10H12O2S — CID 3549325

IUPACmethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3
InChIKeyDRUHJJUOXRIIEJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.41
Rot. Bonds1

About methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3549325) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID3549325
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namemethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3
InChIKeyDRUHJJUOXRIIEJ-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3549325) is methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is DRUHJJUOXRIIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3.
What are the key properties of methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3549325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).