1-bromo-4-tert-butylsulfanylbutane

C8H17BrS — CID 43445845

IUPAC1-bromo-4-tert-butylsulfanylbutane
SMILESCC(C)(C)SCCCCBr
InChIInChI=1S/C8H17BrS/c1-8(2,3)10-7-5-4-6-9/h4-7H2,1-3H3
InChIKeyFUNDLFQZWKCISY-UHFFFAOYSA-N
MW225.19 g/mol
LogP3.69
Rot. Bonds4

About 1-bromo-4-tert-butylsulfanylbutane

1-bromo-4-tert-butylsulfanylbutane (PubChem CID 43445845) has the molecular formula C8H17BrS and a molecular weight of 225.19 g/mol. Its IUPAC name is 1-bromo-4-tert-butylsulfanylbutane.

Molecular Properties

Compound Name1-bromo-4-tert-butylsulfanylbutane
PubChem CID43445845
Molecular FormulaC8H17BrS
Molecular Weight225.19 g/mol
Exact Mass224.02
IUPAC Name1-bromo-4-tert-butylsulfanylbutane
SMILESCC(C)(C)SCCCCBr
InChIInChI=1S/C8H17BrS/c1-8(2,3)10-7-5-4-6-9/h4-7H2,1-3H3
InChIKeyFUNDLFQZWKCISY-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-4-tert-butylsulfanylbutane 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-4-tert-butylsulfanylbutane?
The IUPAC name of 1-bromo-4-tert-butylsulfanylbutane (CID 43445845) is 1-bromo-4-tert-butylsulfanylbutane.
What is the SMILES notation for 1-bromo-4-tert-butylsulfanylbutane?
The canonical SMILES for 1-bromo-4-tert-butylsulfanylbutane is CC(C)(C)SCCCCBr.
What is the InChIKey of 1-bromo-4-tert-butylsulfanylbutane?
The InChIKey is FUNDLFQZWKCISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrS/c1-8(2,3)10-7-5-4-6-9/h4-7H2,1-3H3.
What are the key properties of 1-bromo-4-tert-butylsulfanylbutane?
1-bromo-4-tert-butylsulfanylbutane has a molecular weight of 225.19 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylsulfanylbutane is sourced from PubChem (CID 43445845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).