4-bromohexylsulfanylbenzene

C12H17BrS — CID 79228576

IUPAC4-bromohexylsulfanylbenzene
SMILESCCC(Br)CCCSc1ccccc1
InChIInChI=1S/C12H17BrS/c1-2-11(13)7-6-10-14-12-8-4-3-5-9-12/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyYWHVLQRNFMONQB-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.73
Rot. Bonds6

About 4-bromohexylsulfanylbenzene

4-bromohexylsulfanylbenzene (PubChem CID 79228576) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-bromohexylsulfanylbenzene.

Molecular Properties

Compound Name4-bromohexylsulfanylbenzene
PubChem CID79228576
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name4-bromohexylsulfanylbenzene
SMILESCCC(Br)CCCSc1ccccc1
InChIInChI=1S/C12H17BrS/c1-2-11(13)7-6-10-14-12-8-4-3-5-9-12/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyYWHVLQRNFMONQB-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.73
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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Related Compounds

2-bromohexylsulfanylbenzene
CID 15892245
2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840
2-methyl-5-phenylsulfanylpentanal
CID 79224004
nickel;octylsulfanylbenzene
CID 157277722
3-(chloromethyl)pentylsulfanylbenzene
CID 79224283
N-(4-bromohexyl)-N-methylaniline
CID 56992251
6-naphthalen-2-ylsulfanylhexan-3-amine
CID 106808319
3-phenylsulfanylpropylazanium chloride
CID 70560097
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414
N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine
CID 79223913
N-(2-methoxyethyl)-N-(2-phenylsulfanylethyl)butan-2-amine
CID 78993247

Frequently Asked Questions

What is the IUPAC name of 4-bromohexylsulfanylbenzene?
The IUPAC name of 4-bromohexylsulfanylbenzene (CID 79228576) is 4-bromohexylsulfanylbenzene.
What is the SMILES notation for 4-bromohexylsulfanylbenzene?
The canonical SMILES for 4-bromohexylsulfanylbenzene is CCC(Br)CCCSc1ccccc1.
What is the InChIKey of 4-bromohexylsulfanylbenzene?
The InChIKey is YWHVLQRNFMONQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-2-11(13)7-6-10-14-12-8-4-3-5-9-12/h3-5,8-9,11H,2,6-7,10H2,1H3.
What are the key properties of 4-bromohexylsulfanylbenzene?
4-bromohexylsulfanylbenzene has a molecular weight of 273.24 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromohexylsulfanylbenzene is sourced from PubChem (CID 79228576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).