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

C7H16BrNS — CID 112663726

IUPACN-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)N(C)CCBr
InChIInChI=1S/C7H16BrNS/c1-7(6-10-3)9(2)5-4-8/h7H,4-6H2,1-3H3
InChIKeyDSYNDWPVPFZPQJ-UHFFFAOYSA-N
MW226.18 g/mol
LogP2.06
Rot. Bonds5

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

N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine (PubChem CID 112663726) has the molecular formula C7H16BrNS and a molecular weight of 226.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine
PubChem CID112663726
Molecular FormulaC7H16BrNS
Molecular Weight226.18 g/mol
Exact Mass225.02
IUPAC NameN-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)N(C)CCBr
InChIInChI=1S/C7H16BrNS/c1-7(6-10-3)9(2)5-4-8/h7H,4-6H2,1-3H3
InChIKeyDSYNDWPVPFZPQJ-UHFFFAOYSA-N
XLogP2.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 52.06
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-methylsulfanylpropan-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine (CID 112663726) is N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine is CSCC(C)N(C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine?
The InChIKey is DSYNDWPVPFZPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNS/c1-7(6-10-3)9(2)5-4-8/h7H,4-6H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine?
N-(2-bromoethyl)-N-methyl-1-methylsulfanylpropan-2-amine has a molecular weight of 226.18 g/mol, XLogP of 2.06, 5 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-methylsulfanylpropan-2-amine is sourced from PubChem (CID 112663726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).