1-bromo-4-methylsulfanylbutane

C5H11BrS — CID 14372576

IUPAC1-bromo-4-methylsulfanylbutane
SMILESCSCCCCBr
InChIInChI=1S/C5H11BrS/c1-7-5-3-2-4-6/h2-5H2,1H3
InChIKeyRUKWNJGFRHULMV-UHFFFAOYSA-N
MW183.11 g/mol
LogP2.52
Rot. Bonds4

About 1-bromo-4-methylsulfanylbutane

1-bromo-4-methylsulfanylbutane (PubChem CID 14372576) has the molecular formula C5H11BrS and a molecular weight of 183.11 g/mol. Its IUPAC name is 1-bromo-4-methylsulfanylbutane.

Molecular Properties

Compound Name1-bromo-4-methylsulfanylbutane
PubChem CID14372576
Molecular FormulaC5H11BrS
Molecular Weight183.11 g/mol
Exact Mass181.98
IUPAC Name1-bromo-4-methylsulfanylbutane
SMILESCSCCCCBr
InChIInChI=1S/C5H11BrS/c1-7-5-3-2-4-6/h2-5H2,1H3
InChIKeyRUKWNJGFRHULMV-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.11
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfanylbutane?
The IUPAC name of 1-bromo-4-methylsulfanylbutane (CID 14372576) is 1-bromo-4-methylsulfanylbutane.
What is the SMILES notation for 1-bromo-4-methylsulfanylbutane?
The canonical SMILES for 1-bromo-4-methylsulfanylbutane is CSCCCCBr.
What is the InChIKey of 1-bromo-4-methylsulfanylbutane?
The InChIKey is RUKWNJGFRHULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrS/c1-7-5-3-2-4-6/h2-5H2,1H3.
What are the key properties of 1-bromo-4-methylsulfanylbutane?
1-bromo-4-methylsulfanylbutane has a molecular weight of 183.11 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylsulfanylbutane is sourced from PubChem (CID 14372576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).