1-chloro-1-ethylsulfonylbutane

C6H13ClO2S — CID 90481892

IUPAC1-chloro-1-ethylsulfonylbutane
SMILESCCCC(Cl)S(=O)(=O)CC
InChIInChI=1S/C6H13ClO2S/c1-3-5-6(7)10(8,9)4-2/h6H,3-5H2,1-2H3
InChIKeyWPDWAFCEMCLRSA-UHFFFAOYSA-N
MW184.69 g/mol
LogP1.79
Rot. Bonds4

About 1-chloro-1-ethylsulfonylbutane

1-chloro-1-ethylsulfonylbutane (PubChem CID 90481892) has the molecular formula C6H13ClO2S and a molecular weight of 184.69 g/mol. Its IUPAC name is 1-chloro-1-ethylsulfonylbutane.

Molecular Properties

Compound Name1-chloro-1-ethylsulfonylbutane
PubChem CID90481892
Molecular FormulaC6H13ClO2S
Molecular Weight184.69 g/mol
Exact Mass184.03
IUPAC Name1-chloro-1-ethylsulfonylbutane
SMILESCCCC(Cl)S(=O)(=O)CC
InChIInChI=1S/C6H13ClO2S/c1-3-5-6(7)10(8,9)4-2/h6H,3-5H2,1-2H3
InChIKeyWPDWAFCEMCLRSA-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 51.79
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 1-chloro-1-ethylsulfonylbutane?
The IUPAC name of 1-chloro-1-ethylsulfonylbutane (CID 90481892) is 1-chloro-1-ethylsulfonylbutane.
What is the SMILES notation for 1-chloro-1-ethylsulfonylbutane?
The canonical SMILES for 1-chloro-1-ethylsulfonylbutane is CCCC(Cl)S(=O)(=O)CC.
What is the InChIKey of 1-chloro-1-ethylsulfonylbutane?
The InChIKey is WPDWAFCEMCLRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2S/c1-3-5-6(7)10(8,9)4-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-chloro-1-ethylsulfonylbutane?
1-chloro-1-ethylsulfonylbutane has a molecular weight of 184.69 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-ethylsulfonylbutane is sourced from PubChem (CID 90481892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).