5-(chloromethyl)thiophene-3-carbonitrile

C6H4ClNS — CID 12931817

IUPAC5-(chloromethyl)thiophene-3-carbonitrile
SMILESN#Cc1csc(CCl)c1
InChIInChI=1S/C6H4ClNS/c7-2-6-1-5(3-8)4-9-6/h1,4H,2H2
InChIKeyAESOJOZBEKZFFC-UHFFFAOYSA-N
MW157.62 g/mol
LogP2.36
Rot. Bonds1

About 5-(chloromethyl)thiophene-3-carbonitrile

5-(chloromethyl)thiophene-3-carbonitrile (PubChem CID 12931817) has the molecular formula C6H4ClNS and a molecular weight of 157.62 g/mol. Its IUPAC name is 5-(chloromethyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(chloromethyl)thiophene-3-carbonitrile
PubChem CID12931817
Molecular FormulaC6H4ClNS
Molecular Weight157.62 g/mol
Exact Mass156.98
IUPAC Name5-(chloromethyl)thiophene-3-carbonitrile
SMILESN#Cc1csc(CCl)c1
InChIInChI=1S/C6H4ClNS/c7-2-6-1-5(3-8)4-9-6/h1,4H,2H2
InChIKeyAESOJOZBEKZFFC-UHFFFAOYSA-N
XLogP2.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.62
LogP ≤ 52.36
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-(chloromethyl)thiophene-3-carbonitrile?
The IUPAC name of 5-(chloromethyl)thiophene-3-carbonitrile (CID 12931817) is 5-(chloromethyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-(chloromethyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-(chloromethyl)thiophene-3-carbonitrile is N#Cc1csc(CCl)c1.
What is the InChIKey of 5-(chloromethyl)thiophene-3-carbonitrile?
The InChIKey is AESOJOZBEKZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNS/c7-2-6-1-5(3-8)4-9-6/h1,4H,2H2.
What are the key properties of 5-(chloromethyl)thiophene-3-carbonitrile?
5-(chloromethyl)thiophene-3-carbonitrile has a molecular weight of 157.62 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)thiophene-3-carbonitrile is sourced from PubChem (CID 12931817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).