N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine

C8H18BrNS — CID 112663694

IUPACN-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)CCBr
InChIInChI=1S/C8H18BrNS/c1-4-8(7-11-3)10(2)6-5-9/h8H,4-7H2,1-3H3
InChIKeyGLFIBTZVZRUMAL-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.45
Rot. Bonds6

About N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine

N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 112663694) has the molecular formula C8H18BrNS and a molecular weight of 240.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID112663694
Molecular FormulaC8H18BrNS
Molecular Weight240.21 g/mol
Exact Mass239.03
IUPAC NameN-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)CCBr
InChIInChI=1S/C8H18BrNS/c1-4-8(7-11-3)10(2)6-5-9/h8H,4-7H2,1-3H3
InChIKeyGLFIBTZVZRUMAL-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine (CID 112663694) is N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is GLFIBTZVZRUMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNS/c1-4-8(7-11-3)10(2)6-5-9/h8H,4-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 240.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 112663694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).