1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane

C8H16Br2O2S — CID 79453948

IUPAC1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane
SMILESCCS(=O)(=O)CCCC(CBr)CBr
InChIInChI=1S/C8H16Br2O2S/c1-2-13(11,12)5-3-4-8(6-9)7-10/h8H,2-7H2,1H3
InChIKeyMLKYDQBHJPCPLY-UHFFFAOYSA-N
MW336.09 g/mol
LogP2.61
Rot. Bonds7

About 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane

1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane (PubChem CID 79453948) has the molecular formula C8H16Br2O2S and a molecular weight of 336.09 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane
PubChem CID79453948
Molecular FormulaC8H16Br2O2S
Molecular Weight336.09 g/mol
Exact Mass333.92
IUPAC Name1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane
SMILESCCS(=O)(=O)CCCC(CBr)CBr
InChIInChI=1S/C8H16Br2O2S/c1-2-13(11,12)5-3-4-8(6-9)7-10/h8H,2-7H2,1H3
InChIKeyMLKYDQBHJPCPLY-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.09
LogP ≤ 52.61
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)-1-ethylsulfonyl-6-methylheptane
CID 66047675
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
CID 66050498
N,2-diethyl-5-ethylsulfonylpentan-1-amine
CID 65097608
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
5-chloro-1-ethylsulfonyl-4-methylhexane
CID 65095780
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
CID 107746997
1-ethylsulfonylnonan-4-ol
CID 65149246
2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66058632
N-tert-butyl-2-(3-ethylsulfonylpropyl)-4-methylpentan-1-amine
CID 65097386

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane?
The IUPAC name of 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane (CID 79453948) is 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane?
The canonical SMILES for 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane is CCS(=O)(=O)CCCC(CBr)CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane?
The InChIKey is MLKYDQBHJPCPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Br2O2S/c1-2-13(11,12)5-3-4-8(6-9)7-10/h8H,2-7H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane?
1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane has a molecular weight of 336.09 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane is sourced from PubChem (CID 79453948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).