N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine

C10H20BrNS — CID 65000545

IUPACN-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine
SMILESCCC(CBr)CN(C)C1CCSC1
InChIInChI=1S/C10H20BrNS/c1-3-9(6-11)7-12(2)10-4-5-13-8-10/h9-10H,3-8H2,1-2H3
InChIKeyWHANHIWBTJVYCC-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.84
Rot. Bonds5

About N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine

N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine (PubChem CID 65000545) has the molecular formula C10H20BrNS and a molecular weight of 266.25 g/mol. Its IUPAC name is N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine
PubChem CID65000545
Molecular FormulaC10H20BrNS
Molecular Weight266.25 g/mol
Exact Mass265.05
IUPAC NameN-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine
SMILESCCC(CBr)CN(C)C1CCSC1
InChIInChI=1S/C10H20BrNS/c1-3-9(6-11)7-12(2)10-4-5-13-8-10/h9-10H,3-8H2,1-2H3
InChIKeyWHANHIWBTJVYCC-UHFFFAOYSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.84
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-(bromomethyl)butyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine (CID 65000545) is N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine is CCC(CBr)CN(C)C1CCSC1.
What is the InChIKey of N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine?
The InChIKey is WHANHIWBTJVYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNS/c1-3-9(6-11)7-12(2)10-4-5-13-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine?
N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine has a molecular weight of 266.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 65000545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).