3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane

C9H19BrO2S — CID 66049607

IUPAC3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane
SMILESCCC(C)(CBr)CCS(=O)(=O)CC
InChIInChI=1S/C9H19BrO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4-8H2,1-3H3
InChIKeyHYNJMZPWGKWMFV-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.62
Rot. Bonds6

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

3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane (PubChem CID 66049607) has the molecular formula C9H19BrO2S and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane.

Molecular Properties

Compound Name3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane
PubChem CID66049607
Molecular FormulaC9H19BrO2S
Molecular Weight271.22 g/mol
Exact Mass270.03
IUPAC Name3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane
SMILESCCC(C)(CBr)CCS(=O)(=O)CC
InChIInChI=1S/C9H19BrO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4-8H2,1-3H3
InChIKeyHYNJMZPWGKWMFV-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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

3-(chloromethyl)-1-ethylsulfonyl-3-methylpentane
CID 66035858
3,3-bis(bromomethyl)-1-propylsulfonylpentane
CID 106734917
4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane
CID 66048272
2-ethyl-2-methyl-4-methylsulfonylbutan-1-amine
CID 62724307
ethane;3-ethyl-3-methylpentane
CID 158904304
4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
3-(bromomethyl)-3-methyl-5-propylsulfonylpent-1-ene
CID 106734734
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231
3-(bromomethyl)-1-(2-methoxyethoxy)-3-methylpentane
CID 66050495
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
CID 79455970
2-ethyl-2-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729796
N-ethyl-4-ethylsulfonyl-2,2-dimethylbutan-1-amine
CID 62724123

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane?
The IUPAC name of 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane (CID 66049607) is 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane.
What is the SMILES notation for 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane?
The canonical SMILES for 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane is CCC(C)(CBr)CCS(=O)(=O)CC.
What is the InChIKey of 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane?
The InChIKey is HYNJMZPWGKWMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4-8H2,1-3H3.
What are the key properties of 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane?
3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane has a molecular weight of 271.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-ethylsulfonyl-3-methylpentane is sourced from PubChem (CID 66049607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).