methyl 5-(chloromethyl)thiophene-3-carboxylate

C7H7ClO2S — CID 12926494

IUPACmethyl 5-(chloromethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CCl)c1
InChIInChI=1S/C7H7ClO2S/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3
InChIKeyNKSDIKYUNDQYSA-UHFFFAOYSA-N
MW190.65 g/mol
LogP2.27
Rot. Bonds2

About methyl 5-(chloromethyl)thiophene-3-carboxylate

methyl 5-(chloromethyl)thiophene-3-carboxylate (PubChem CID 12926494) has the molecular formula C7H7ClO2S and a molecular weight of 190.65 g/mol. Its IUPAC name is methyl 5-(chloromethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)thiophene-3-carboxylate
PubChem CID12926494
Molecular FormulaC7H7ClO2S
Molecular Weight190.65 g/mol
Exact Mass189.99
IUPAC Namemethyl 5-(chloromethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CCl)c1
InChIInChI=1S/C7H7ClO2S/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3
InChIKeyNKSDIKYUNDQYSA-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 52.27
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 5-(chloromethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)thiophene-3-carboxylate (CID 12926494) is methyl 5-(chloromethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)thiophene-3-carboxylate is COC(=O)c1csc(CCl)c1.
What is the InChIKey of methyl 5-(chloromethyl)thiophene-3-carboxylate?
The InChIKey is NKSDIKYUNDQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2S/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3.
What are the key properties of methyl 5-(chloromethyl)thiophene-3-carboxylate?
methyl 5-(chloromethyl)thiophene-3-carboxylate has a molecular weight of 190.65 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)thiophene-3-carboxylate is sourced from PubChem (CID 12926494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).