3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile

C10H6ClNS2 — CID 130987967

IUPAC3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(CCl)c2c1S
InChIInChI=1S/C10H6ClNS2/c11-3-7-5-14-8-2-1-6(4-12)10(13)9(7)8/h1-2,5,13H,3H2
InChIKeyAVADYALPFXCENS-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.80
Rot. Bonds1

About 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile

3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile (PubChem CID 130987967) has the molecular formula C10H6ClNS2 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
PubChem CID130987967
Molecular FormulaC10H6ClNS2
Molecular Weight239.75 g/mol
Exact Mass238.96
IUPAC Name3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(CCl)c2c1S
InChIInChI=1S/C10H6ClNS2/c11-3-7-5-14-8-2-1-6(4-12)10(13)9(7)8/h1-2,5,13H,3H2
InChIKeyAVADYALPFXCENS-UHFFFAOYSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385
3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788668
5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene
CID 130884238
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130870629
3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130901168

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile (CID 130987967) is 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile is N#Cc1ccc2scc(CCl)c2c1S.
What is the InChIKey of 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The InChIKey is AVADYALPFXCENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c11-3-7-5-14-8-2-1-6(4-12)10(13)9(7)8/h1-2,5,13H,3H2.
What are the key properties of 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile?
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile has a molecular weight of 239.75 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130987967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).