4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine

C11H16BrNS — CID 62577188

IUPAC4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
SMILESCNCCCCSc1ccccc1Br
InChIInChI=1S/C11H16BrNS/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyUFCOAXRWEGPNOJ-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.54
Rot. Bonds6

About 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine

4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine (PubChem CID 62577188) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
PubChem CID62577188
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
SMILESCNCCCCSc1ccccc1Br
InChIInChI=1S/C11H16BrNS/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyUFCOAXRWEGPNOJ-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.54
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

N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
CID 119781019
1-bromo-2-pentylsulfanylbenzene
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5-(2-bromophenyl)sulfanylpentanenitrile
CID 60693255
6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808158
N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111414899
N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
CID 86958637
1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
CID 62576173
4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid
CID 122031573
N-methyl-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578791
1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111612881

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine?
The IUPAC name of 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine (CID 62577188) is 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine.
What is the SMILES notation for 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine?
The canonical SMILES for 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine is CNCCCCSc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine?
The InChIKey is UFCOAXRWEGPNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine?
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine has a molecular weight of 274.23 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine is sourced from PubChem (CID 62577188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).