3-chloro-1-methylsulfonylbutane

C5H11ClO2S — CID 14169981

IUPAC3-chloro-1-methylsulfonylbutane
SMILESCC(Cl)CCS(C)(=O)=O
InChIInChI=1S/C5H11ClO2S/c1-5(6)3-4-9(2,7)8/h5H,3-4H2,1-2H3
InChIKeyYJJVHXHHPYSTRD-UHFFFAOYSA-N
MW170.66 g/mol
LogP1.05
Rot. Bonds3

About 3-chloro-1-methylsulfonylbutane

3-chloro-1-methylsulfonylbutane (PubChem CID 14169981) has the molecular formula C5H11ClO2S and a molecular weight of 170.66 g/mol. Its IUPAC name is 3-chloro-1-methylsulfonylbutane.

Molecular Properties

Compound Name3-chloro-1-methylsulfonylbutane
PubChem CID14169981
Molecular FormulaC5H11ClO2S
Molecular Weight170.66 g/mol
Exact Mass170.02
IUPAC Name3-chloro-1-methylsulfonylbutane
SMILESCC(Cl)CCS(C)(=O)=O
InChIInChI=1S/C5H11ClO2S/c1-5(6)3-4-9(2,7)8/h5H,3-4H2,1-2H3
InChIKeyYJJVHXHHPYSTRD-UHFFFAOYSA-N
XLogP1.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methylsulfonylbutane?
The IUPAC name of 3-chloro-1-methylsulfonylbutane (CID 14169981) is 3-chloro-1-methylsulfonylbutane.
What is the SMILES notation for 3-chloro-1-methylsulfonylbutane?
The canonical SMILES for 3-chloro-1-methylsulfonylbutane is CC(Cl)CCS(C)(=O)=O.
What is the InChIKey of 3-chloro-1-methylsulfonylbutane?
The InChIKey is YJJVHXHHPYSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S/c1-5(6)3-4-9(2,7)8/h5H,3-4H2,1-2H3.
What are the key properties of 3-chloro-1-methylsulfonylbutane?
3-chloro-1-methylsulfonylbutane has a molecular weight of 170.66 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methylsulfonylbutane is sourced from PubChem (CID 14169981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).