1-bromo-4-heptylsulfanylbenzene

C13H19BrS — CID 12521245

IUPAC1-bromo-4-heptylsulfanylbenzene
SMILESCCCCCCCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyPHYGGWRQEQXFDS-UHFFFAOYSA-N
MW287.27 g/mol
LogP5.51
Rot. Bonds7

About 1-bromo-4-heptylsulfanylbenzene

1-bromo-4-heptylsulfanylbenzene (PubChem CID 12521245) has the molecular formula C13H19BrS and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-bromo-4-heptylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-heptylsulfanylbenzene
PubChem CID12521245
Molecular FormulaC13H19BrS
Molecular Weight287.27 g/mol
Exact Mass286.04
IUPAC Name1-bromo-4-heptylsulfanylbenzene
SMILESCCCCCCCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyPHYGGWRQEQXFDS-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.27
LogP ≤ 55.51
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-heptylsulfanylbenzene?
The IUPAC name of 1-bromo-4-heptylsulfanylbenzene (CID 12521245) is 1-bromo-4-heptylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-heptylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-heptylsulfanylbenzene is CCCCCCCSc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-heptylsulfanylbenzene?
The InChIKey is PHYGGWRQEQXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11H2,1H3.
What are the key properties of 1-bromo-4-heptylsulfanylbenzene?
1-bromo-4-heptylsulfanylbenzene has a molecular weight of 287.27 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-heptylsulfanylbenzene is sourced from PubChem (CID 12521245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).