2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine

C13H26FNS2 — CID 123337384

IUPAC2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine
SMILESCNCC(F)C(C)C=C(C)CC(CSC)SC
InChIInChI=1S/C13H26FNS2/c1-10(7-12(17-5)9-16-4)6-11(2)13(14)8-15-3/h6,11-13,15H,7-9H2,1-5H3
InChIKeyGYICFDXDVBZGFC-UHFFFAOYSA-N
MW279.49 g/mol
LogP3.61
Rot. Bonds9

About 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine

2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine (PubChem CID 123337384) has the molecular formula C13H26FNS2 and a molecular weight of 279.49 g/mol. Its IUPAC name is 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine.

Molecular Properties

Compound Name2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine
PubChem CID123337384
Molecular FormulaC13H26FNS2
Molecular Weight279.49 g/mol
Exact Mass279.15
IUPAC Name2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine
SMILESCNCC(F)C(C)C=C(C)CC(CSC)SC
InChIInChI=1S/C13H26FNS2/c1-10(7-12(17-5)9-16-4)6-11(2)13(14)8-15-3/h6,11-13,15H,7-9H2,1-5H3
InChIKeyGYICFDXDVBZGFC-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,1S,2S,3S)-N,2,3-trimethyl-1-methylsulfanylhex-4-en-1-amine
CID 163582264
(Z)-N-ethyl-2-(methylsulfanylmethyl)hex-4-en-1-amine
CID 167045695
6-methyl-N-(3-methylsulfanylbutyl)hept-5-en-2-amine
CID 115716078
6-methyl-N-(2-methyl-3-methylsulfanylpropyl)hept-5-en-2-amine
CID 115719676
6-methyl-N-(1-methylsulfanylpropan-2-yl)hept-5-en-2-amine
CID 115721730
6-methyl-N-(4-methylsulfanylbutan-2-yl)hept-5-en-2-amine
CID 115721945
6-methyl-N-(1-methylsulfanylbutan-2-yl)hept-5-en-2-amine
CID 115901694

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine?
The IUPAC name of 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine (CID 123337384) is 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine.
What is the SMILES notation for 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine?
The canonical SMILES for 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine is CNCC(F)C(C)C=C(C)CC(CSC)SC.
What is the InChIKey of 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine?
The InChIKey is GYICFDXDVBZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FNS2/c1-10(7-12(17-5)9-16-4)6-11(2)13(14)8-15-3/h6,11-13,15H,7-9H2,1-5H3.
What are the key properties of 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine?
2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine has a molecular weight of 279.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,3,5-trimethyl-7,8-bis(methylsulfanyl)oct-4-en-1-amine is sourced from PubChem (CID 123337384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).