3-methylpent-4-yne-1-sulfonyl chloride

C6H9ClO2S — CID 91031942

IUPAC3-methylpent-4-yne-1-sulfonyl chloride
SMILESC#CC(C)CCS(=O)(=O)Cl
InChIInChI=1S/C6H9ClO2S/c1-3-6(2)4-5-10(7,8)9/h1,6H,4-5H2,2H3
InChIKeyHVBZHYAMOASXOA-UHFFFAOYSA-N
MW180.66 g/mol
LogP1.21
Rot. Bonds3

About 3-methylpent-4-yne-1-sulfonyl chloride

3-methylpent-4-yne-1-sulfonyl chloride (PubChem CID 91031942) has the molecular formula C6H9ClO2S and a molecular weight of 180.66 g/mol. Its IUPAC name is 3-methylpent-4-yne-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methylpent-4-yne-1-sulfonyl chloride
PubChem CID91031942
Molecular FormulaC6H9ClO2S
Molecular Weight180.66 g/mol
Exact Mass180.00
IUPAC Name3-methylpent-4-yne-1-sulfonyl chloride
SMILESC#CC(C)CCS(=O)(=O)Cl
InChIInChI=1S/C6H9ClO2S/c1-3-6(2)4-5-10(7,8)9/h1,6H,4-5H2,2H3
InChIKeyHVBZHYAMOASXOA-UHFFFAOYSA-N
XLogP1.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.66
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylpent-4-yne-1-sulfonyl chloride?
The IUPAC name of 3-methylpent-4-yne-1-sulfonyl chloride (CID 91031942) is 3-methylpent-4-yne-1-sulfonyl chloride.
What is the SMILES notation for 3-methylpent-4-yne-1-sulfonyl chloride?
The canonical SMILES for 3-methylpent-4-yne-1-sulfonyl chloride is C#CC(C)CCS(=O)(=O)Cl.
What is the InChIKey of 3-methylpent-4-yne-1-sulfonyl chloride?
The InChIKey is HVBZHYAMOASXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2S/c1-3-6(2)4-5-10(7,8)9/h1,6H,4-5H2,2H3.
What are the key properties of 3-methylpent-4-yne-1-sulfonyl chloride?
3-methylpent-4-yne-1-sulfonyl chloride has a molecular weight of 180.66 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-4-yne-1-sulfonyl chloride is sourced from PubChem (CID 91031942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).