N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine

C8H16FNS — CID 166782850

IUPACN-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine
SMILESC=C(NC(F)CSC)C(C)C
InChIInChI=1S/C8H16FNS/c1-6(2)7(3)10-8(9)5-11-4/h6,8,10H,3,5H2,1-2,4H3
InChIKeyLRQXCKIRUMXRKF-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.40
Rot. Bonds5

About N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine

N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine (PubChem CID 166782850) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine.

Molecular Properties

Compound NameN-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine
PubChem CID166782850
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC NameN-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine
SMILESC=C(NC(F)CSC)C(C)C
InChIInChI=1S/C8H16FNS/c1-6(2)7(3)10-8(9)5-11-4/h6,8,10H,3,5H2,1-2,4H3
InChIKeyLRQXCKIRUMXRKF-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine?
The IUPAC name of N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine (CID 166782850) is N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine.
What is the SMILES notation for N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine?
The canonical SMILES for N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine is C=C(NC(F)CSC)C(C)C.
What is the InChIKey of N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine?
The InChIKey is LRQXCKIRUMXRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNS/c1-6(2)7(3)10-8(9)5-11-4/h6,8,10H,3,5H2,1-2,4H3.
What are the key properties of N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine?
N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine has a molecular weight of 177.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-fluoro-2-methylsulfanylethyl)-3-methylbut-1-en-2-amine is sourced from PubChem (CID 166782850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).