1-bromo-4-butylsulfanylbenzene

C10H13BrS — CID 14418074

IUPAC1-bromo-4-butylsulfanylbenzene
SMILESCCCCSc1ccc(Br)cc1
InChIInChI=1S/C10H13BrS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyCYFJLXXVMAJKNN-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.34
Rot. Bonds4

About 1-bromo-4-butylsulfanylbenzene

1-bromo-4-butylsulfanylbenzene (PubChem CID 14418074) has the molecular formula C10H13BrS and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-bromo-4-butylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-butylsulfanylbenzene
PubChem CID14418074
Molecular FormulaC10H13BrS
Molecular Weight245.19 g/mol
Exact Mass243.99
IUPAC Name1-bromo-4-butylsulfanylbenzene
SMILESCCCCSc1ccc(Br)cc1
InChIInChI=1S/C10H13BrS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyCYFJLXXVMAJKNN-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butylsulfanylbenzene?
The IUPAC name of 1-bromo-4-butylsulfanylbenzene (CID 14418074) is 1-bromo-4-butylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-butylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-butylsulfanylbenzene is CCCCSc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-butylsulfanylbenzene?
The InChIKey is CYFJLXXVMAJKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-bromo-4-butylsulfanylbenzene?
1-bromo-4-butylsulfanylbenzene has a molecular weight of 245.19 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butylsulfanylbenzene is sourced from PubChem (CID 14418074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).