1-bromo-4-propylsulfanylbutane

C7H15BrS — CID 43445847

IUPAC1-bromo-4-propylsulfanylbutane
SMILESCCCSCCCCBr
InChIInChI=1S/C7H15BrS/c1-2-6-9-7-4-3-5-8/h2-7H2,1H3
InChIKeyJLNMBQQXCXBZMU-UHFFFAOYSA-N
MW211.17 g/mol
LogP3.30
Rot. Bonds6

About 1-bromo-4-propylsulfanylbutane

1-bromo-4-propylsulfanylbutane (PubChem CID 43445847) has the molecular formula C7H15BrS and a molecular weight of 211.17 g/mol. Its IUPAC name is 1-bromo-4-propylsulfanylbutane.

Molecular Properties

Compound Name1-bromo-4-propylsulfanylbutane
PubChem CID43445847
Molecular FormulaC7H15BrS
Molecular Weight211.17 g/mol
Exact Mass210.01
IUPAC Name1-bromo-4-propylsulfanylbutane
SMILESCCCSCCCCBr
InChIInChI=1S/C7H15BrS/c1-2-6-9-7-4-3-5-8/h2-7H2,1H3
InChIKeyJLNMBQQXCXBZMU-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 53.30
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-propylsulfanylbutane with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-8-hexylsulfanyloctane
CID 19830738
1-propylsulfanylhexadecane
CID 19914808
5-(6-bromohexylsulfanyl)pentan-1-ol
CID 142704924
1-tetracosylsulfanyloctacosane
CID 87077758
1-nonylsulfanyldodecane
CID 87077738
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propylsulfanylbutane?
The IUPAC name of 1-bromo-4-propylsulfanylbutane (CID 43445847) is 1-bromo-4-propylsulfanylbutane.
What is the SMILES notation for 1-bromo-4-propylsulfanylbutane?
The canonical SMILES for 1-bromo-4-propylsulfanylbutane is CCCSCCCCBr.
What is the InChIKey of 1-bromo-4-propylsulfanylbutane?
The InChIKey is JLNMBQQXCXBZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS/c1-2-6-9-7-4-3-5-8/h2-7H2,1H3.
What are the key properties of 1-bromo-4-propylsulfanylbutane?
1-bromo-4-propylsulfanylbutane has a molecular weight of 211.17 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propylsulfanylbutane is sourced from PubChem (CID 43445847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).