4-(bromomethyl)-6-methyl-1-methylsulfonylheptane

C10H21BrO2S — CID 66050498

IUPAC4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
SMILESCC(C)CC(CBr)CCCS(C)(=O)=O
InChIInChI=1S/C10H21BrO2S/c1-9(2)7-10(8-11)5-4-6-14(3,12)13/h9-10H,4-8H2,1-3H3
InChIKeyWEPXIVXXDWSLBS-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.87
Rot. Bonds7

About 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane

4-(bromomethyl)-6-methyl-1-methylsulfonylheptane (PubChem CID 66050498) has the molecular formula C10H21BrO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane.

Molecular Properties

Compound Name4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
PubChem CID66050498
Molecular FormulaC10H21BrO2S
Molecular Weight285.25 g/mol
Exact Mass284.04
IUPAC Name4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
SMILESCC(C)CC(CBr)CCCS(C)(=O)=O
InChIInChI=1S/C10H21BrO2S/c1-9(2)7-10(8-11)5-4-6-14(3,12)13/h9-10H,4-8H2,1-3H3
InChIKeyWEPXIVXXDWSLBS-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane?
The IUPAC name of 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane (CID 66050498) is 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane.
What is the SMILES notation for 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane?
The canonical SMILES for 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane is CC(C)CC(CBr)CCCS(C)(=O)=O.
What is the InChIKey of 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane?
The InChIKey is WEPXIVXXDWSLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S/c1-9(2)7-10(8-11)5-4-6-14(3,12)13/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane?
4-(bromomethyl)-6-methyl-1-methylsulfonylheptane has a molecular weight of 285.25 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-methyl-1-methylsulfonylheptane is sourced from PubChem (CID 66050498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).