3-(bromomethyl)-5-methyl-1-methylsulfonylhexane

C9H19BrO2S — CID 66047660

IUPAC3-(bromomethyl)-5-methyl-1-methylsulfonylhexane
SMILESCC(C)CC(CBr)CCS(C)(=O)=O
InChIInChI=1S/C9H19BrO2S/c1-8(2)6-9(7-10)4-5-13(3,11)12/h8-9H,4-7H2,1-3H3
InChIKeyWPABPJBHCFLTKL-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.48
Rot. Bonds6

About 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane

3-(bromomethyl)-5-methyl-1-methylsulfonylhexane (PubChem CID 66047660) has the molecular formula C9H19BrO2S and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane.

Molecular Properties

Compound Name3-(bromomethyl)-5-methyl-1-methylsulfonylhexane
PubChem CID66047660
Molecular FormulaC9H19BrO2S
Molecular Weight271.22 g/mol
Exact Mass270.03
IUPAC Name3-(bromomethyl)-5-methyl-1-methylsulfonylhexane
SMILESCC(C)CC(CBr)CCS(C)(=O)=O
InChIInChI=1S/C9H19BrO2S/c1-8(2)6-9(7-10)4-5-13(3,11)12/h8-9H,4-7H2,1-3H3
InChIKeyWPABPJBHCFLTKL-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.48
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

4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
CID 66050498
4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane
CID 66047675
3-methyl-1-methylsulfonylbutane
CID 20712453
N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
CID 114297331
4-(bromomethyl)-2-methylundecane
CID 66049402
N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine
CID 63195970
2-ethyl-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
CID 62516582
3-chloro-1-methylsulfonylbutane
CID 14169981
N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide
CID 107158209
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
4-(bromomethyl)-6-methylheptan-2-one
CID 59098286
3-(chloromethyl)-1-methylsulfonylpentane
CID 66036128

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane?
The IUPAC name of 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane (CID 66047660) is 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane.
What is the SMILES notation for 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane?
The canonical SMILES for 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane is CC(C)CC(CBr)CCS(C)(=O)=O.
What is the InChIKey of 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane?
The InChIKey is WPABPJBHCFLTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO2S/c1-8(2)6-9(7-10)4-5-13(3,11)12/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane?
3-(bromomethyl)-5-methyl-1-methylsulfonylhexane has a molecular weight of 271.22 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-methyl-1-methylsulfonylhexane is sourced from PubChem (CID 66047660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).