1-cyanopropane-1-sulfonyl chloride

C4H6ClNO2S — CID 54478637

IUPAC1-cyanopropane-1-sulfonyl chloride
SMILESCCC(C#N)S(=O)(=O)Cl
InChIInChI=1S/C4H6ClNO2S/c1-2-4(3-6)9(5,7)8/h4H,2H2,1H3
InChIKeyXNKGVAIQZSCBKK-UHFFFAOYSA-N
MW167.62 g/mol
LogP0.86
Rot. Bonds2

About 1-cyanopropane-1-sulfonyl chloride

1-cyanopropane-1-sulfonyl chloride (PubChem CID 54478637) has the molecular formula C4H6ClNO2S and a molecular weight of 167.62 g/mol. Its IUPAC name is 1-cyanopropane-1-sulfonyl chloride.

Molecular Properties

Compound Name1-cyanopropane-1-sulfonyl chloride
PubChem CID54478637
Molecular FormulaC4H6ClNO2S
Molecular Weight167.62 g/mol
Exact Mass166.98
IUPAC Name1-cyanopropane-1-sulfonyl chloride
SMILESCCC(C#N)S(=O)(=O)Cl
InChIInChI=1S/C4H6ClNO2S/c1-2-4(3-6)9(5,7)8/h4H,2H2,1H3
InChIKeyXNKGVAIQZSCBKK-UHFFFAOYSA-N
XLogP0.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.62
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropane-1-sulfonyl chloride?
The IUPAC name of 1-cyanopropane-1-sulfonyl chloride (CID 54478637) is 1-cyanopropane-1-sulfonyl chloride.
What is the SMILES notation for 1-cyanopropane-1-sulfonyl chloride?
The canonical SMILES for 1-cyanopropane-1-sulfonyl chloride is CCC(C#N)S(=O)(=O)Cl.
What is the InChIKey of 1-cyanopropane-1-sulfonyl chloride?
The InChIKey is XNKGVAIQZSCBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNO2S/c1-2-4(3-6)9(5,7)8/h4H,2H2,1H3.
What are the key properties of 1-cyanopropane-1-sulfonyl chloride?
1-cyanopropane-1-sulfonyl chloride has a molecular weight of 167.62 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropane-1-sulfonyl chloride is sourced from PubChem (CID 54478637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).