3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile

C10H6ClNS2 — CID 130901168

IUPAC3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(S)c2scc(CCl)c2c1
InChIInChI=1S/C10H6ClNS2/c11-3-7-5-14-10-8(7)1-6(4-12)2-9(10)13/h1-2,5,13H,3H2
InChIKeyGUNWMLKEBXNZSX-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.80
Rot. Bonds1

About 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile

3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile (PubChem CID 130901168) has the molecular formula C10H6ClNS2 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile
PubChem CID130901168
Molecular FormulaC10H6ClNS2
Molecular Weight239.75 g/mol
Exact Mass238.96
IUPAC Name3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(S)c2scc(CCl)c2c1
InChIInChI=1S/C10H6ClNS2/c11-3-7-5-14-10-8(7)1-6(4-12)2-9(10)13/h1-2,5,13H,3H2
InChIKeyGUNWMLKEBXNZSX-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

3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile
CID 130870573
2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131091431
3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
CID 130969442
3,4-bis(chloromethyl)benzonitrile
CID 154362906
3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024979
3-(chloromethyl)-5-iodo-4-methylbenzonitrile
CID 171020011
3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
2-(hydroxymethyl)-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131214285
3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130805515

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile (CID 130901168) is 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile is N#Cc1cc(S)c2scc(CCl)c2c1.
What is the InChIKey of 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile?
The InChIKey is GUNWMLKEBXNZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c11-3-7-5-14-10-8(7)1-6(4-12)2-9(10)13/h1-2,5,13H,3H2.
What are the key properties of 3-(chloromethyl)-7-sulfanyl-1-benzothiophene-5-carbonitrile?
3-(chloromethyl)-7-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)-7-sulfanyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130901168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).