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

C9H6Cl2S2 — CID 130866061

IUPAC4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
SMILESSc1ccc(Cl)c2cc(CCl)sc12
InChIInChI=1S/C9H6Cl2S2/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,12H,4H2
InChIKeyFXEKPQJPHRNMIM-UHFFFAOYSA-N
MW249.19 g/mol
LogP4.58
Rot. Bonds1

About 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol

4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol (PubChem CID 130866061) has the molecular formula C9H6Cl2S2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
PubChem CID130866061
Molecular FormulaC9H6Cl2S2
Molecular Weight249.19 g/mol
Exact Mass247.93
IUPAC Name4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
SMILESSc1ccc(Cl)c2cc(CCl)sc12
InChIInChI=1S/C9H6Cl2S2/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,12H,4H2
InChIKeyFXEKPQJPHRNMIM-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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Related Compounds

2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol
CID 131146477
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
CID 130805704
2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
CID 131119298
7-bromo-2-(chloromethyl)-4-ethyl-1-benzothiophene
CID 130839660
2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene
CID 130885296
4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol
CID 130956480
3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
CID 130970964
4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131030879
7-sulfanyl-1-benzothiophene-2,4-diol
CID 130971818
7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol
CID 130793048
4-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131195859

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol (CID 130866061) is 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol is Sc1ccc(Cl)c2cc(CCl)sc12.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol?
The InChIKey is FXEKPQJPHRNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2S2/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,12H,4H2.
What are the key properties of 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol?
4-chloro-2-(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 4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol is sourced from PubChem (CID 130866061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).