1-chloro-1-methylsulfonylbutane

C5H11ClO2S — CID 105434642

IUPAC1-chloro-1-methylsulfonylbutane
SMILESCCCC(Cl)S(C)(=O)=O
InChIInChI=1S/C5H11ClO2S/c1-3-4-5(6)9(2,7)8/h5H,3-4H2,1-2H3
InChIKeyMYDUFOZVGCTNEZ-UHFFFAOYSA-N
MW170.66 g/mol
LogP1.40
Rot. Bonds3

About 1-chloro-1-methylsulfonylbutane

1-chloro-1-methylsulfonylbutane (PubChem CID 105434642) has the molecular formula C5H11ClO2S and a molecular weight of 170.66 g/mol. Its IUPAC name is 1-chloro-1-methylsulfonylbutane.

Molecular Properties

Compound Name1-chloro-1-methylsulfonylbutane
PubChem CID105434642
Molecular FormulaC5H11ClO2S
Molecular Weight170.66 g/mol
Exact Mass170.02
IUPAC Name1-chloro-1-methylsulfonylbutane
SMILESCCCC(Cl)S(C)(=O)=O
InChIInChI=1S/C5H11ClO2S/c1-3-4-5(6)9(2,7)8/h5H,3-4H2,1-2H3
InChIKeyMYDUFOZVGCTNEZ-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(1-chlorobutylsulfonyl)butane
CID 88536433
1-chloro-1-ethylsulfonylbutane
CID 90481892
[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
CID 135043734
3-chlorohexane-1-sulfonyl chloride
CID 22111642
2-methylsulfonylpentanamide
CID 87057703
disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
CID 158223415
2-ethylsulfonylhexane-3-thiol
CID 91271388
pentan-2-yl methanesulfonate
CID 12859934
1-chloro-1-nitrosobutane
CID 91441735
dimethyl-pentan-2-yl-sulfanyl-λ4-sulfane
CID 123278926
1,1-bis(methylsulfonyl)propane
CID 19348890
2-methylsulfonyloctane
CID 121274607

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-methylsulfonylbutane?
The IUPAC name of 1-chloro-1-methylsulfonylbutane (CID 105434642) is 1-chloro-1-methylsulfonylbutane.
What is the SMILES notation for 1-chloro-1-methylsulfonylbutane?
The canonical SMILES for 1-chloro-1-methylsulfonylbutane is CCCC(Cl)S(C)(=O)=O.
What is the InChIKey of 1-chloro-1-methylsulfonylbutane?
The InChIKey is MYDUFOZVGCTNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S/c1-3-4-5(6)9(2,7)8/h5H,3-4H2,1-2H3.
What are the key properties of 1-chloro-1-methylsulfonylbutane?
1-chloro-1-methylsulfonylbutane has a molecular weight of 170.66 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-methylsulfonylbutane is sourced from PubChem (CID 105434642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).