methyl 4,5-dihydro-1-benzothiophene-6-carboxylate

C10H10O2S — CID 10512017

IUPACmethyl 4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)C1=Cc2sccc2CC1
InChIInChI=1S/C10H10O2S/c1-12-10(11)8-3-2-7-4-5-13-9(7)6-8/h4-6H,2-3H2,1H3
InChIKeyFLYAFBWEPLLRMJ-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.25
Rot. Bonds1

About methyl 4,5-dihydro-1-benzothiophene-6-carboxylate

methyl 4,5-dihydro-1-benzothiophene-6-carboxylate (PubChem CID 10512017) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 4,5-dihydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dihydro-1-benzothiophene-6-carboxylate
PubChem CID10512017
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Namemethyl 4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)C1=Cc2sccc2CC1
InChIInChI=1S/C10H10O2S/c1-12-10(11)8-3-2-7-4-5-13-9(7)6-8/h4-6H,2-3H2,1H3
InChIKeyFLYAFBWEPLLRMJ-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 4,5-dihydro-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 4,5-dihydro-1-benzothiophene-6-carboxylate (CID 10512017) is methyl 4,5-dihydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 4,5-dihydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 4,5-dihydro-1-benzothiophene-6-carboxylate is COC(=O)C1=Cc2sccc2CC1.
What is the InChIKey of methyl 4,5-dihydro-1-benzothiophene-6-carboxylate?
The InChIKey is FLYAFBWEPLLRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-12-10(11)8-3-2-7-4-5-13-9(7)6-8/h4-6H,2-3H2,1H3.
What are the key properties of methyl 4,5-dihydro-1-benzothiophene-6-carboxylate?
methyl 4,5-dihydro-1-benzothiophene-6-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 4,5-dihydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 10512017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).