3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane

C12H24Br2O2S — CID 106734906

IUPAC3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane
SMILESCC(C)CC(CBr)(CBr)CCS(=O)(=O)C(C)C
InChIInChI=1S/C12H24Br2O2S/c1-10(2)7-12(8-13,9-14)5-6-17(15,16)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyADRJYTSHMYMGFV-UHFFFAOYSA-N
MW392.20 g/mol
LogP4.02
Rot. Bonds8

About 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane

3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane (PubChem CID 106734906) has the molecular formula C12H24Br2O2S and a molecular weight of 392.20 g/mol. Its IUPAC name is 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane.

Molecular Properties

Compound Name3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane
PubChem CID106734906
Molecular FormulaC12H24Br2O2S
Molecular Weight392.20 g/mol
Exact Mass389.99
IUPAC Name3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane
SMILESCC(C)CC(CBr)(CBr)CCS(=O)(=O)C(C)C
InChIInChI=1S/C12H24Br2O2S/c1-10(2)7-12(8-13,9-14)5-6-17(15,16)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyADRJYTSHMYMGFV-UHFFFAOYSA-N
XLogP4.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.02
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

3,3-bis(bromomethyl)-4-methyl-1-propan-2-ylsulfonylpentane
CID 106734912
4,4-bis(bromomethyl)-2,6-dimethylheptane
CID 79453294
3,3-bis(bromomethyl)-1-(2-methoxyethoxy)-5-methylhexane
CID 79452780
[2,2-bis(bromomethyl)-4-methylpentyl]-trimethylsilane
CID 106324319
3,3-dimethyl-N-(2-methylpropyl)-5-propan-2-ylsulfonylpentan-1-amine
CID 106735479
2-ethyl-2-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729796
2-methyl-2-(2-propan-2-ylsulfonylethyl)pentan-1-amine
CID 106729782
bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
CID 159457084
3,3-bis(bromomethyl)-1-propylsulfonylpentane
CID 106734917
N-(2-bromoethyl)-2-methoxy-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106731282
N,2-diethyl-2-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729966
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane?
The IUPAC name of 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane (CID 106734906) is 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane.
What is the SMILES notation for 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane?
The canonical SMILES for 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane is CC(C)CC(CBr)(CBr)CCS(=O)(=O)C(C)C.
What is the InChIKey of 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane?
The InChIKey is ADRJYTSHMYMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Br2O2S/c1-10(2)7-12(8-13,9-14)5-6-17(15,16)11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane?
3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane has a molecular weight of 392.20 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(bromomethyl)-5-methyl-1-propan-2-ylsulfonylhexane is sourced from PubChem (CID 106734906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).