1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane

C10H21BrO2S — CID 65013076

IUPAC1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane
SMILESCC(C)CS(=O)(=O)CC(CBr)C(C)C
InChIInChI=1S/C10H21BrO2S/c1-8(2)6-14(12,13)7-10(5-11)9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyOYBMHSNKKRMIBV-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.72
Rot. Bonds6

About 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane

1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane (PubChem CID 65013076) has the molecular formula C10H21BrO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane.

Molecular Properties

Compound Name1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane
PubChem CID65013076
Molecular FormulaC10H21BrO2S
Molecular Weight285.25 g/mol
Exact Mass284.04
IUPAC Name1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane
SMILESCC(C)CS(=O)(=O)CC(CBr)C(C)C
InChIInChI=1S/C10H21BrO2S/c1-8(2)6-14(12,13)7-10(5-11)9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyOYBMHSNKKRMIBV-UHFFFAOYSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.72
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

1-bromo-3-methyl-2-(methylsulfonylmethyl)butane
CID 65013227
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
CID 107746997
1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane
CID 65013127
1-bromo-4-(2-methylpropylsulfonyl)butane
CID 43444502
1-bromo-9-(2-methylpropylsulfonyl)nonane
CID 105343521
1-(2,2-dimethoxyethylsulfonyl)-2-methylpropane
CID 66221977
4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene
CID 65012976
2-(2-methylpropylsulfonyl)ethanol
CID 22979545
1-bromo-3-methyl-2-(methylsulfanylmethyl)butane
CID 65012065
acetic acid;2-(bromomethyl)-3-methylbutan-1-ol
CID 71401552
3-(2-methylpropylsulfonyl)propan-1-amine
CID 43444510
2-methylpropane-1-sulfonamide
CID 10197726

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane?
The IUPAC name of 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane (CID 65013076) is 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane.
What is the SMILES notation for 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane?
The canonical SMILES for 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane is CC(C)CS(=O)(=O)CC(CBr)C(C)C.
What is the InChIKey of 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane?
The InChIKey is OYBMHSNKKRMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S/c1-8(2)6-14(12,13)7-10(5-11)9(3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane?
1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane has a molecular weight of 285.25 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane is sourced from PubChem (CID 65013076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).