2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol

C9H6Cl2S2 — CID 131190976

IUPAC2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
SMILESSc1cccc2c(CCl)c(Cl)sc12
InChIInChI=1S/C9H6Cl2S2/c10-4-6-5-2-1-3-7(12)8(5)13-9(6)11/h1-3,12H,4H2
InChIKeyJLDXJGSYESHQMJ-UHFFFAOYSA-N
MW249.19 g/mol
LogP4.58
Rot. Bonds1

About 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol

2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol (PubChem CID 131190976) has the molecular formula C9H6Cl2S2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
PubChem CID131190976
Molecular FormulaC9H6Cl2S2
Molecular Weight249.19 g/mol
Exact Mass247.93
IUPAC Name2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
SMILESSc1cccc2c(CCl)c(Cl)sc12
InChIInChI=1S/C9H6Cl2S2/c10-4-6-5-2-1-3-7(12)8(5)13-9(6)11/h1-3,12H,4H2
InChIKeyJLDXJGSYESHQMJ-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol?
The IUPAC name of 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol (CID 131190976) is 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol.
What is the SMILES notation for 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol?
The canonical SMILES for 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol is Sc1cccc2c(CCl)c(Cl)sc12.
What is the InChIKey of 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol?
The InChIKey is JLDXJGSYESHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2S2/c10-4-6-5-2-1-3-7(12)8(5)13-9(6)11/h1-3,12H,4H2.
What are the key properties of 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol?
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol has a molecular weight of 249.19 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol is sourced from PubChem (CID 131190976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).