3-cyanobutanethioyl chloride

C5H6ClNS — CID 21407746

IUPAC3-cyanobutanethioyl chloride
SMILESCC(C#N)CC(=S)Cl
InChIInChI=1S/C5H6ClNS/c1-4(3-7)2-5(6)8/h4H,2H2,1H3
InChIKeyOAGJDSSDVVHIFP-UHFFFAOYSA-N
MW147.63 g/mol
LogP2.10
Rot. Bonds2

About 3-cyanobutanethioyl chloride

3-cyanobutanethioyl chloride (PubChem CID 21407746) has the molecular formula C5H6ClNS and a molecular weight of 147.63 g/mol. Its IUPAC name is 3-cyanobutanethioyl chloride.

Molecular Properties

Compound Name3-cyanobutanethioyl chloride
PubChem CID21407746
Molecular FormulaC5H6ClNS
Molecular Weight147.63 g/mol
Exact Mass146.99
IUPAC Name3-cyanobutanethioyl chloride
SMILESCC(C#N)CC(=S)Cl
InChIInChI=1S/C5H6ClNS/c1-4(3-7)2-5(6)8/h4H,2H2,1H3
InChIKeyOAGJDSSDVVHIFP-UHFFFAOYSA-N
XLogP2.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.63
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyanobutanethioyl chloride?
The IUPAC name of 3-cyanobutanethioyl chloride (CID 21407746) is 3-cyanobutanethioyl chloride.
What is the SMILES notation for 3-cyanobutanethioyl chloride?
The canonical SMILES for 3-cyanobutanethioyl chloride is CC(C#N)CC(=S)Cl.
What is the InChIKey of 3-cyanobutanethioyl chloride?
The InChIKey is OAGJDSSDVVHIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNS/c1-4(3-7)2-5(6)8/h4H,2H2,1H3.
What are the key properties of 3-cyanobutanethioyl chloride?
3-cyanobutanethioyl chloride has a molecular weight of 147.63 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobutanethioyl chloride is sourced from PubChem (CID 21407746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).