2-cyano-2-methylpropane-1-sulfonyl chloride

C5H8ClNO2S — CID 71757988

IUPAC2-cyano-2-methylpropane-1-sulfonyl chloride
SMILESCC(C)(C#N)CS(=O)(=O)Cl
InChIInChI=1S/C5H8ClNO2S/c1-5(2,3-7)4-10(6,8)9/h4H2,1-2H3
InChIKeyDOPCRGLDAAXZDQ-UHFFFAOYSA-N
MW181.64 g/mol
LogP1.10
Rot. Bonds2

About 2-cyano-2-methylpropane-1-sulfonyl chloride

2-cyano-2-methylpropane-1-sulfonyl chloride (PubChem CID 71757988) has the molecular formula C5H8ClNO2S and a molecular weight of 181.64 g/mol. Its IUPAC name is 2-cyano-2-methylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-cyano-2-methylpropane-1-sulfonyl chloride
PubChem CID71757988
Molecular FormulaC5H8ClNO2S
Molecular Weight181.64 g/mol
Exact Mass181.00
IUPAC Name2-cyano-2-methylpropane-1-sulfonyl chloride
SMILESCC(C)(C#N)CS(=O)(=O)Cl
InChIInChI=1S/C5H8ClNO2S/c1-5(2,3-7)4-10(6,8)9/h4H2,1-2H3
InChIKeyDOPCRGLDAAXZDQ-UHFFFAOYSA-N
XLogP1.10
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.64
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methylpropane-1-sulfonyl chloride?
The IUPAC name of 2-cyano-2-methylpropane-1-sulfonyl chloride (CID 71757988) is 2-cyano-2-methylpropane-1-sulfonyl chloride.
What is the SMILES notation for 2-cyano-2-methylpropane-1-sulfonyl chloride?
The canonical SMILES for 2-cyano-2-methylpropane-1-sulfonyl chloride is CC(C)(C#N)CS(=O)(=O)Cl.
What is the InChIKey of 2-cyano-2-methylpropane-1-sulfonyl chloride?
The InChIKey is DOPCRGLDAAXZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO2S/c1-5(2,3-7)4-10(6,8)9/h4H2,1-2H3.
What are the key properties of 2-cyano-2-methylpropane-1-sulfonyl chloride?
2-cyano-2-methylpropane-1-sulfonyl chloride has a molecular weight of 181.64 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methylpropane-1-sulfonyl chloride is sourced from PubChem (CID 71757988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).