2-chloro-2-sulfanylacetonitrile

C2H2ClNS — CID 142657547

IUPAC2-chloro-2-sulfanylacetonitrile
SMILESN#CC(S)Cl
InChIInChI=1S/C2H2ClNS/c3-2(5)1-4/h2,5H
InChIKeyHSRDHVPCWMUCLF-UHFFFAOYSA-N
MW107.56 g/mol
LogP1.00
Rot. Bonds

About 2-chloro-2-sulfanylacetonitrile

2-chloro-2-sulfanylacetonitrile (PubChem CID 142657547) has the molecular formula C2H2ClNS and a molecular weight of 107.56 g/mol. Its IUPAC name is 2-chloro-2-sulfanylacetonitrile.

Molecular Properties

Compound Name2-chloro-2-sulfanylacetonitrile
PubChem CID142657547
Molecular FormulaC2H2ClNS
Molecular Weight107.56 g/mol
Exact Mass106.96
IUPAC Name2-chloro-2-sulfanylacetonitrile
SMILESN#CC(S)Cl
InChIInChI=1S/C2H2ClNS/c3-2(5)1-4/h2,5H
InChIKeyHSRDHVPCWMUCLF-UHFFFAOYSA-N
XLogP1.00
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.56
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-sulfanylacetonitrile?
The IUPAC name of 2-chloro-2-sulfanylacetonitrile (CID 142657547) is 2-chloro-2-sulfanylacetonitrile.
What is the SMILES notation for 2-chloro-2-sulfanylacetonitrile?
The canonical SMILES for 2-chloro-2-sulfanylacetonitrile is N#CC(S)Cl.
What is the InChIKey of 2-chloro-2-sulfanylacetonitrile?
The InChIKey is HSRDHVPCWMUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClNS/c3-2(5)1-4/h2,5H.
What are the key properties of 2-chloro-2-sulfanylacetonitrile?
2-chloro-2-sulfanylacetonitrile has a molecular weight of 107.56 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-sulfanylacetonitrile is sourced from PubChem (CID 142657547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).