1-bromo-4-hexylsulfanylbenzene

C12H17BrS — CID 12521244

IUPAC1-bromo-4-hexylsulfanylbenzene
SMILESCCCCCCSc1ccc(Br)cc1
InChIInChI=1S/C12H17BrS/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyAWHCKXNGTIXSAP-UHFFFAOYSA-N
MW273.24 g/mol
LogP5.12
Rot. Bonds6

About 1-bromo-4-hexylsulfanylbenzene

1-bromo-4-hexylsulfanylbenzene (PubChem CID 12521244) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 1-bromo-4-hexylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-hexylsulfanylbenzene
PubChem CID12521244
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name1-bromo-4-hexylsulfanylbenzene
SMILESCCCCCCSc1ccc(Br)cc1
InChIInChI=1S/C12H17BrS/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyAWHCKXNGTIXSAP-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.24
LogP ≤ 55.12
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-hexylsulfanylbenzene?
The IUPAC name of 1-bromo-4-hexylsulfanylbenzene (CID 12521244) is 1-bromo-4-hexylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-hexylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-hexylsulfanylbenzene is CCCCCCSc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-hexylsulfanylbenzene?
The InChIKey is AWHCKXNGTIXSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3.
What are the key properties of 1-bromo-4-hexylsulfanylbenzene?
1-bromo-4-hexylsulfanylbenzene has a molecular weight of 273.24 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-hexylsulfanylbenzene is sourced from PubChem (CID 12521244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).