2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile

C10H6ClNS2 — CID 130870573

IUPAC2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc(S)c2scc(Cl)c2c1
InChIInChI=1S/C10H6ClNS2/c11-8-5-14-10-7(8)3-6(1-2-12)4-9(10)13/h3-5,13H,1H2
InChIKeyUPOPFDGSQPRKGQ-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.91
Rot. Bonds1

About 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile

2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile (PubChem CID 130870573) has the molecular formula C10H6ClNS2 and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile
PubChem CID130870573
Molecular FormulaC10H6ClNS2
Molecular Weight239.75 g/mol
Exact Mass238.96
IUPAC Name2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc(S)c2scc(Cl)c2c1
InChIInChI=1S/C10H6ClNS2/c11-8-5-14-10-7(8)3-6(1-2-12)4-9(10)13/h3-5,13H,1H2
InChIKeyUPOPFDGSQPRKGQ-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile (CID 130870573) is 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile is N#CCc1cc(S)c2scc(Cl)c2c1.
What is the InChIKey of 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is UPOPFDGSQPRKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c11-8-5-14-10-7(8)3-6(1-2-12)4-9(10)13/h3-5,13H,1H2.
What are the key properties of 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 239.75 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-7-sulfanyl-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 130870573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).