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

C7H15BrS — CID 65012065

IUPAC1-bromo-3-methyl-2-(methylsulfanylmethyl)butane
SMILESCSCC(CBr)C(C)C
InChIInChI=1S/C7H15BrS/c1-6(2)7(4-8)5-9-3/h6-7H,4-5H2,1-3H3
InChIKeyCNDDSJSTHQBGNJ-UHFFFAOYSA-N
MW211.17 g/mol
LogP3.02
Rot. Bonds4

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

1-bromo-3-methyl-2-(methylsulfanylmethyl)butane (PubChem CID 65012065) has the molecular formula C7H15BrS and a molecular weight of 211.17 g/mol. Its IUPAC name is 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane.

Molecular Properties

Compound Name1-bromo-3-methyl-2-(methylsulfanylmethyl)butane
PubChem CID65012065
Molecular FormulaC7H15BrS
Molecular Weight211.17 g/mol
Exact Mass210.01
IUPAC Name1-bromo-3-methyl-2-(methylsulfanylmethyl)butane
SMILESCSCC(CBr)C(C)C
InChIInChI=1S/C7H15BrS/c1-6(2)7(4-8)5-9-3/h6-7H,4-5H2,1-3H3
InChIKeyCNDDSJSTHQBGNJ-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane?
The IUPAC name of 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane (CID 65012065) is 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane.
What is the SMILES notation for 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane?
The canonical SMILES for 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane is CSCC(CBr)C(C)C.
What is the InChIKey of 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane?
The InChIKey is CNDDSJSTHQBGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS/c1-6(2)7(4-8)5-9-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane?
1-bromo-3-methyl-2-(methylsulfanylmethyl)butane has a molecular weight of 211.17 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-2-(methylsulfanylmethyl)butane is sourced from PubChem (CID 65012065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).