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

C11H22BrNS — CID 65012191

IUPACN-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine
SMILESCC(C)C(CBr)CN(C)C1CCSC1
InChIInChI=1S/C11H22BrNS/c1-9(2)10(6-12)7-13(3)11-4-5-14-8-11/h9-11H,4-8H2,1-3H3
InChIKeyBIGFIGBEDXNCNN-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.09
Rot. Bonds5

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

N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine (PubChem CID 65012191) has the molecular formula C11H22BrNS and a molecular weight of 280.27 g/mol. Its IUPAC name is N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine
PubChem CID65012191
Molecular FormulaC11H22BrNS
Molecular Weight280.27 g/mol
Exact Mass279.07
IUPAC NameN-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine
SMILESCC(C)C(CBr)CN(C)C1CCSC1
InChIInChI=1S/C11H22BrNS/c1-9(2)10(6-12)7-13(3)11-4-5-14-8-11/h9-11H,4-8H2,1-3H3
InChIKeyBIGFIGBEDXNCNN-UHFFFAOYSA-N
XLogP3.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.09
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)-3-methylbutyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine (CID 65012191) is N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine is CC(C)C(CBr)CN(C)C1CCSC1.
What is the InChIKey of N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine?
The InChIKey is BIGFIGBEDXNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNS/c1-9(2)10(6-12)7-13(3)11-4-5-14-8-11/h9-11H,4-8H2,1-3H3.
What are the key properties of N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine?
N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine has a molecular weight of 280.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 65012191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).