1,5-dichloro-3-methylsulfonylpentane

C6H12Cl2O2S — CID 58724109

IUPAC1,5-dichloro-3-methylsulfonylpentane
SMILESCS(=O)(=O)C(CCCl)CCCl
InChIInChI=1S/C6H12Cl2O2S/c1-11(9,10)6(2-4-7)3-5-8/h6H,2-5H2,1H3
InChIKeyIZMBZXWIVUPFPX-UHFFFAOYSA-N
MW219.13 g/mol
LogP1.66
Rot. Bonds5

About 1,5-dichloro-3-methylsulfonylpentane

1,5-dichloro-3-methylsulfonylpentane (PubChem CID 58724109) has the molecular formula C6H12Cl2O2S and a molecular weight of 219.13 g/mol. Its IUPAC name is 1,5-dichloro-3-methylsulfonylpentane.

Molecular Properties

Compound Name1,5-dichloro-3-methylsulfonylpentane
PubChem CID58724109
Molecular FormulaC6H12Cl2O2S
Molecular Weight219.13 g/mol
Exact Mass217.99
IUPAC Name1,5-dichloro-3-methylsulfonylpentane
SMILESCS(=O)(=O)C(CCCl)CCCl
InChIInChI=1S/C6H12Cl2O2S/c1-11(9,10)6(2-4-7)3-5-8/h6H,2-5H2,1H3
InChIKeyIZMBZXWIVUPFPX-UHFFFAOYSA-N
XLogP1.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 51.66
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 1,5-dichloro-3-methylsulfonylpentane?
The IUPAC name of 1,5-dichloro-3-methylsulfonylpentane (CID 58724109) is 1,5-dichloro-3-methylsulfonylpentane.
What is the SMILES notation for 1,5-dichloro-3-methylsulfonylpentane?
The canonical SMILES for 1,5-dichloro-3-methylsulfonylpentane is CS(=O)(=O)C(CCCl)CCCl.
What is the InChIKey of 1,5-dichloro-3-methylsulfonylpentane?
The InChIKey is IZMBZXWIVUPFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O2S/c1-11(9,10)6(2-4-7)3-5-8/h6H,2-5H2,1H3.
What are the key properties of 1,5-dichloro-3-methylsulfonylpentane?
1,5-dichloro-3-methylsulfonylpentane has a molecular weight of 219.13 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-3-methylsulfonylpentane is sourced from PubChem (CID 58724109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).