3-methylbutane-2-sulfonyl chloride

C5H11ClO2S — CID 21354490

IUPAC3-methylbutane-2-sulfonyl chloride
SMILESCC(C)C(C)S(=O)(=O)Cl
InChIInChI=1S/C5H11ClO2S/c1-4(2)5(3)9(6,7)8/h4-5H,1-3H3
InChIKeyVLNMHTQPLCZFKY-UHFFFAOYSA-N
MW170.66 g/mol
LogP1.60
Rot. Bonds2

About 3-methylbutane-2-sulfonyl chloride

3-methylbutane-2-sulfonyl chloride (PubChem CID 21354490) has the molecular formula C5H11ClO2S and a molecular weight of 170.66 g/mol. Its IUPAC name is 3-methylbutane-2-sulfonyl chloride.

Molecular Properties

Compound Name3-methylbutane-2-sulfonyl chloride
PubChem CID21354490
Molecular FormulaC5H11ClO2S
Molecular Weight170.66 g/mol
Exact Mass170.02
IUPAC Name3-methylbutane-2-sulfonyl chloride
SMILESCC(C)C(C)S(=O)(=O)Cl
InChIInChI=1S/C5H11ClO2S/c1-4(2)5(3)9(6,7)8/h4-5H,1-3H3
InChIKeyVLNMHTQPLCZFKY-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methylbutane-2-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-2-sulfonyl chloride?
The IUPAC name of 3-methylbutane-2-sulfonyl chloride (CID 21354490) is 3-methylbutane-2-sulfonyl chloride.
What is the SMILES notation for 3-methylbutane-2-sulfonyl chloride?
The canonical SMILES for 3-methylbutane-2-sulfonyl chloride is CC(C)C(C)S(=O)(=O)Cl.
What is the InChIKey of 3-methylbutane-2-sulfonyl chloride?
The InChIKey is VLNMHTQPLCZFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S/c1-4(2)5(3)9(6,7)8/h4-5H,1-3H3.
What are the key properties of 3-methylbutane-2-sulfonyl chloride?
3-methylbutane-2-sulfonyl chloride has a molecular weight of 170.66 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-2-sulfonyl chloride is sourced from PubChem (CID 21354490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).