2-bromohexylsulfanylbenzene

C12H17BrS — CID 15892245

IUPAC2-bromohexylsulfanylbenzene
SMILESCCCCC(Br)CSc1ccccc1
InChIInChI=1S/C12H17BrS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3
InChIKeyNHAIRRCQOHLXPX-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.73
Rot. Bonds6

About 2-bromohexylsulfanylbenzene

2-bromohexylsulfanylbenzene (PubChem CID 15892245) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-bromohexylsulfanylbenzene.

Molecular Properties

Compound Name2-bromohexylsulfanylbenzene
PubChem CID15892245
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name2-bromohexylsulfanylbenzene
SMILESCCCCC(Br)CSc1ccccc1
InChIInChI=1S/C12H17BrS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3
InChIKeyNHAIRRCQOHLXPX-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': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromohexylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromohexylsulfanylbenzene
CID 79228576
2,3-dibromopropylsulfanylbenzene
CID 102184540
4-bromo-5-phenylsulfanylpentanoic acid
CID 86161671
1-phenylsulfanylundecan-2-ol
CID 65142065
1-phenylsulfanylheptan-2-ylhydrazine
CID 105228217
2-nitrooctylsulfanylbenzene
CID 54262979
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
nickel;octylsulfanylbenzene
CID 157277722
1-phenylsulfanylbutan-2-amine
CID 24973194
2-bromotridecylbenzene
CID 65427778
10-phenyltetradecan-5-ylbenzene
CID 22891787
(1S)-1-phenylpentan-1-ol
CID 6992754

Frequently Asked Questions

What is the IUPAC name of 2-bromohexylsulfanylbenzene?
The IUPAC name of 2-bromohexylsulfanylbenzene (CID 15892245) is 2-bromohexylsulfanylbenzene.
What is the SMILES notation for 2-bromohexylsulfanylbenzene?
The canonical SMILES for 2-bromohexylsulfanylbenzene is CCCCC(Br)CSc1ccccc1.
What is the InChIKey of 2-bromohexylsulfanylbenzene?
The InChIKey is NHAIRRCQOHLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3.
What are the key properties of 2-bromohexylsulfanylbenzene?
2-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 2-bromohexylsulfanylbenzene is sourced from PubChem (CID 15892245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).