N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine

C9H18BrNS — CID 64996032

IUPACN-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine
SMILESCC(CBr)CN(C)C1CCSC1
InChIInChI=1S/C9H18BrNS/c1-8(5-10)6-11(2)9-3-4-12-7-9/h8-9H,3-7H2,1-2H3
InChIKeyXLMURCQNVWEWOR-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.45
Rot. Bonds4

About N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine

N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine (PubChem CID 64996032) has the molecular formula C9H18BrNS and a molecular weight of 252.22 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine
PubChem CID64996032
Molecular FormulaC9H18BrNS
Molecular Weight252.22 g/mol
Exact Mass251.03
IUPAC NameN-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine
SMILESCC(CBr)CN(C)C1CCSC1
InChIInChI=1S/C9H18BrNS/c1-8(5-10)6-11(2)9-3-4-12-7-9/h8-9H,3-7H2,1-2H3
InChIKeyXLMURCQNVWEWOR-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine?
The IUPAC name of N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine (CID 64996032) is N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine is CC(CBr)CN(C)C1CCSC1.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine?
The InChIKey is XLMURCQNVWEWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNS/c1-8(5-10)6-11(2)9-3-4-12-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine?
N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine has a molecular weight of 252.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-N-methylthiolan-3-amine is sourced from PubChem (CID 64996032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).