methyl 6,7-dihydro-1-benzothiophene-5-carboxylate

C10H10O2S — CID 14501982

IUPACmethyl 6,7-dihydro-1-benzothiophene-5-carboxylate
SMILESCOC(=O)C1=Cc2ccsc2CC1
InChIInChI=1S/C10H10O2S/c1-12-10(11)8-2-3-9-7(6-8)4-5-13-9/h4-6H,2-3H2,1H3
InChIKeySWTMLZVZTXAXEG-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.25
Rot. Bonds1

About methyl 6,7-dihydro-1-benzothiophene-5-carboxylate

methyl 6,7-dihydro-1-benzothiophene-5-carboxylate (PubChem CID 14501982) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 6,7-dihydro-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dihydro-1-benzothiophene-5-carboxylate
PubChem CID14501982
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Namemethyl 6,7-dihydro-1-benzothiophene-5-carboxylate
SMILESCOC(=O)C1=Cc2ccsc2CC1
InChIInChI=1S/C10H10O2S/c1-12-10(11)8-2-3-9-7(6-8)4-5-13-9/h4-6H,2-3H2,1H3
InChIKeySWTMLZVZTXAXEG-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dihydro-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl 6,7-dihydro-1-benzothiophene-5-carboxylate (CID 14501982) is methyl 6,7-dihydro-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl 6,7-dihydro-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl 6,7-dihydro-1-benzothiophene-5-carboxylate is COC(=O)C1=Cc2ccsc2CC1.
What is the InChIKey of methyl 6,7-dihydro-1-benzothiophene-5-carboxylate?
The InChIKey is SWTMLZVZTXAXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-12-10(11)8-2-3-9-7(6-8)4-5-13-9/h4-6H,2-3H2,1H3.
What are the key properties of methyl 6,7-dihydro-1-benzothiophene-5-carboxylate?
methyl 6,7-dihydro-1-benzothiophene-5-carboxylate has a molecular weight of 194.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dihydro-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 14501982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).