5-(1-chloroethyl)thiophene-3-carbonitrile

C7H6ClNS — CID 12931820

IUPAC5-(1-chloroethyl)thiophene-3-carbonitrile
SMILESCC(Cl)c1cc(C#N)cs1
InChIInChI=1S/C7H6ClNS/c1-5(8)7-2-6(3-9)4-10-7/h2,4-5H,1H3
InChIKeyTVYHIYKJTKJHQH-UHFFFAOYSA-N
MW171.65 g/mol
LogP2.92
Rot. Bonds1

About 5-(1-chloroethyl)thiophene-3-carbonitrile

5-(1-chloroethyl)thiophene-3-carbonitrile (PubChem CID 12931820) has the molecular formula C7H6ClNS and a molecular weight of 171.65 g/mol. Its IUPAC name is 5-(1-chloroethyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(1-chloroethyl)thiophene-3-carbonitrile
PubChem CID12931820
Molecular FormulaC7H6ClNS
Molecular Weight171.65 g/mol
Exact Mass170.99
IUPAC Name5-(1-chloroethyl)thiophene-3-carbonitrile
SMILESCC(Cl)c1cc(C#N)cs1
InChIInChI=1S/C7H6ClNS/c1-5(8)7-2-6(3-9)4-10-7/h2,4-5H,1H3
InChIKeyTVYHIYKJTKJHQH-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)thiophene-3-carbonitrile?
The IUPAC name of 5-(1-chloroethyl)thiophene-3-carbonitrile (CID 12931820) is 5-(1-chloroethyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-(1-chloroethyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-(1-chloroethyl)thiophene-3-carbonitrile is CC(Cl)c1cc(C#N)cs1.
What is the InChIKey of 5-(1-chloroethyl)thiophene-3-carbonitrile?
The InChIKey is TVYHIYKJTKJHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS/c1-5(8)7-2-6(3-9)4-10-7/h2,4-5H,1H3.
What are the key properties of 5-(1-chloroethyl)thiophene-3-carbonitrile?
5-(1-chloroethyl)thiophene-3-carbonitrile has a molecular weight of 171.65 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)thiophene-3-carbonitrile is sourced from PubChem (CID 12931820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).