methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate

C10H9ClO2S — CID 67566371

IUPACmethyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1Sc2ccccc2C1Cl
InChIInChI=1S/C10H9ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,8-9H,1H3
InChIKeyHXQUVRHHMIMXEX-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.61
Rot. Bonds1

About methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate

methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 67566371) has the molecular formula C10H9ClO2S and a molecular weight of 228.70 g/mol. Its IUPAC name is methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID67566371
Molecular FormulaC10H9ClO2S
Molecular Weight228.70 g/mol
Exact Mass228.00
IUPAC Namemethyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1Sc2ccccc2C1Cl
InChIInChI=1S/C10H9ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,8-9H,1H3
InChIKeyHXQUVRHHMIMXEX-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate (CID 67566371) is methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate is COC(=O)C1Sc2ccccc2C1Cl.
What is the InChIKey of methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is HXQUVRHHMIMXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,8-9H,1H3.
What are the key properties of methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate?
methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 228.70 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 67566371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).