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

C12H24BrNS — CID 64998867

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine
SMILESCCC(CC)(CBr)CN(C)C1CCSC1
InChIInChI=1S/C12H24BrNS/c1-4-12(5-2,9-13)10-14(3)11-6-7-15-8-11/h11H,4-10H2,1-3H3
InChIKeySSGWNSYIOJXXAP-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.62
Rot. Bonds6

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

N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine (PubChem CID 64998867) has the molecular formula C12H24BrNS and a molecular weight of 294.30 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine
PubChem CID64998867
Molecular FormulaC12H24BrNS
Molecular Weight294.30 g/mol
Exact Mass293.08
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine
SMILESCCC(CC)(CBr)CN(C)C1CCSC1
InChIInChI=1S/C12H24BrNS/c1-4-12(5-2,9-13)10-14(3)11-6-7-15-8-11/h11H,4-10H2,1-3H3
InChIKeySSGWNSYIOJXXAP-UHFFFAOYSA-N
XLogP3.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.62
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)-2-ethylbutyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine (CID 64998867) is N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine is CCC(CC)(CBr)CN(C)C1CCSC1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine?
The InChIKey is SSGWNSYIOJXXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNS/c1-4-12(5-2,9-13)10-14(3)11-6-7-15-8-11/h11H,4-10H2,1-3H3.
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine?
N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine has a molecular weight of 294.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 64998867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).