1-bromo-4-ethylsulfanylbutane

C6H13BrS — CID 43445853

IUPAC1-bromo-4-ethylsulfanylbutane
SMILESCCSCCCCBr
InChIInChI=1S/C6H13BrS/c1-2-8-6-4-3-5-7/h2-6H2,1H3
InChIKeyUIJKTMSPDWJMLJ-UHFFFAOYSA-N
MW197.14 g/mol
LogP2.91
Rot. Bonds5

About 1-bromo-4-ethylsulfanylbutane

1-bromo-4-ethylsulfanylbutane (PubChem CID 43445853) has the molecular formula C6H13BrS and a molecular weight of 197.14 g/mol. Its IUPAC name is 1-bromo-4-ethylsulfanylbutane.

Molecular Properties

Compound Name1-bromo-4-ethylsulfanylbutane
PubChem CID43445853
Molecular FormulaC6H13BrS
Molecular Weight197.14 g/mol
Exact Mass195.99
IUPAC Name1-bromo-4-ethylsulfanylbutane
SMILESCCSCCCCBr
InChIInChI=1S/C6H13BrS/c1-2-8-6-4-3-5-7/h2-6H2,1H3
InChIKeyUIJKTMSPDWJMLJ-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 52.91
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-ethylsulfanylbutane?
The IUPAC name of 1-bromo-4-ethylsulfanylbutane (CID 43445853) is 1-bromo-4-ethylsulfanylbutane.
What is the SMILES notation for 1-bromo-4-ethylsulfanylbutane?
The canonical SMILES for 1-bromo-4-ethylsulfanylbutane is CCSCCCCBr.
What is the InChIKey of 1-bromo-4-ethylsulfanylbutane?
The InChIKey is UIJKTMSPDWJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrS/c1-2-8-6-4-3-5-7/h2-6H2,1H3.
What are the key properties of 1-bromo-4-ethylsulfanylbutane?
1-bromo-4-ethylsulfanylbutane has a molecular weight of 197.14 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylsulfanylbutane is sourced from PubChem (CID 43445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).