6-(2-bromophenyl)sulfanylhexan-3-amine

C12H18BrNS — CID 106808159

IUPAC6-(2-bromophenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-2-10(14)6-5-9-15-12-8-4-3-7-11(12)13/h3-4,7-8,10H,2,5-6,9,14H2,1H3
InChIKeyAEDWBZRGZNQZGQ-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.06
Rot. Bonds6

About 6-(2-bromophenyl)sulfanylhexan-3-amine

6-(2-bromophenyl)sulfanylhexan-3-amine (PubChem CID 106808159) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 6-(2-bromophenyl)sulfanylhexan-3-amine.

Molecular Properties

Compound Name6-(2-bromophenyl)sulfanylhexan-3-amine
PubChem CID106808159
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name6-(2-bromophenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-2-10(14)6-5-9-15-12-8-4-3-7-11(12)13/h3-4,7-8,10H,2,5-6,9,14H2,1H3
InChIKeyAEDWBZRGZNQZGQ-UHFFFAOYSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-methylphenyl)sulfanylhexan-3-amine
CID 106808325
1-bromo-2-pentylsulfanylbenzene
CID 91658468
6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808158
6-naphthalen-2-ylsulfanylhexan-3-amine
CID 106808319
1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
1-(2-bromophenyl)sulfanyl-4-ethylhexan-2-amine
CID 82922352
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
CID 62577188
6-(2,4-difluorophenyl)sulfanylhexan-3-amine
CID 106808157
6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
CID 106808220
7,7-diphenylheptan-3-amine
CID 21426298
5-(2-bromophenyl)sulfanylpentanenitrile
CID 60693255
2-amino-5-(2-bromophenyl)sulfanyl-2-methylpentan-1-ol
CID 64819483

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)sulfanylhexan-3-amine?
The IUPAC name of 6-(2-bromophenyl)sulfanylhexan-3-amine (CID 106808159) is 6-(2-bromophenyl)sulfanylhexan-3-amine.
What is the SMILES notation for 6-(2-bromophenyl)sulfanylhexan-3-amine?
The canonical SMILES for 6-(2-bromophenyl)sulfanylhexan-3-amine is CCC(N)CCCSc1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)sulfanylhexan-3-amine?
The InChIKey is AEDWBZRGZNQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-2-10(14)6-5-9-15-12-8-4-3-7-11(12)13/h3-4,7-8,10H,2,5-6,9,14H2,1H3.
What are the key properties of 6-(2-bromophenyl)sulfanylhexan-3-amine?
6-(2-bromophenyl)sulfanylhexan-3-amine has a molecular weight of 288.25 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)sulfanylhexan-3-amine is sourced from PubChem (CID 106808159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).