3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane

C9H19ClO2S — CID 66035858

IUPAC3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane
SMILESCCC(C)(CCl)CCS(=O)(=O)CC
InChIInChI=1S/C9H19ClO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4-8H2,1-3H3
InChIKeyXCRUVOUEAGAJBM-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.47
Rot. Bonds6

About 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane

3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane (PubChem CID 66035858) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane.

Molecular Properties

Compound Name3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane
PubChem CID66035858
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane
SMILESCCC(C)(CCl)CCS(=O)(=O)CC
InChIInChI=1S/C9H19ClO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4-8H2,1-3H3
InChIKeyXCRUVOUEAGAJBM-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.47
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-(chloromethyl)-1-ethylsulfonyl-3-methylpentane?
The IUPAC name of 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane (CID 66035858) is 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane.
What is the SMILES notation for 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane?
The canonical SMILES for 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane is CCC(C)(CCl)CCS(=O)(=O)CC.
What is the InChIKey of 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane?
The InChIKey is XCRUVOUEAGAJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane?
3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane has a molecular weight of 226.77 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane is sourced from PubChem (CID 66035858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).