1-bromo-2-pentylsulfanylbenzene

C11H15BrS — CID 91658468

IUPAC1-bromo-2-pentylsulfanylbenzene
SMILESCCCCCSc1ccccc1Br
InChIInChI=1S/C11H15BrS/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyZUWPHJVGBMIDFZ-UHFFFAOYSA-N
MW259.21 g/mol
LogP4.73
Rot. Bonds5

About 1-bromo-2-pentylsulfanylbenzene

1-bromo-2-pentylsulfanylbenzene (PubChem CID 91658468) has the molecular formula C11H15BrS and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-bromo-2-pentylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-pentylsulfanylbenzene
PubChem CID91658468
Molecular FormulaC11H15BrS
Molecular Weight259.21 g/mol
Exact Mass258.01
IUPAC Name1-bromo-2-pentylsulfanylbenzene
SMILESCCCCCSc1ccccc1Br
InChIInChI=1S/C11H15BrS/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyZUWPHJVGBMIDFZ-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 54.73
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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Related Compounds

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CID 91011021
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
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1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
5-(2-bromophenyl)sulfanylpentanenitrile
CID 60693255
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
2-tetracosylsulfanylphenol
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1-methyl-2-undecylsulfanylbenzene
CID 173415196
1-(2-bromophenyl)sulfanylheptan-2-ol
CID 66144629
1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
1-(2-bromophenyl)sulfanylundecan-2-one
CID 66143454
6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808158
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-pentylsulfanylbenzene?
The IUPAC name of 1-bromo-2-pentylsulfanylbenzene (CID 91658468) is 1-bromo-2-pentylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-pentylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-pentylsulfanylbenzene is CCCCCSc1ccccc1Br.
What is the InChIKey of 1-bromo-2-pentylsulfanylbenzene?
The InChIKey is ZUWPHJVGBMIDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrS/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of 1-bromo-2-pentylsulfanylbenzene?
1-bromo-2-pentylsulfanylbenzene has a molecular weight of 259.21 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-pentylsulfanylbenzene is sourced from PubChem (CID 91658468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).