N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine

C8H14FNS — CID 155336916

IUPACN-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=CC(CC(=C)N(C)F)SC
InChIInChI=1S/C8H14FNS/c1-5-8(11-4)6-7(2)10(3)9/h5,8H,1-2,6H2,3-4H3
InChIKeyLEBPJVKZDMQLOF-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.62
Rot. Bonds5

About N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine

N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine (PubChem CID 155336916) has the molecular formula C8H14FNS and a molecular weight of 175.27 g/mol. Its IUPAC name is N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine
PubChem CID155336916
Molecular FormulaC8H14FNS
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC NameN-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=CC(CC(=C)N(C)F)SC
InChIInChI=1S/C8H14FNS/c1-5-8(11-4)6-7(2)10(3)9/h5,8H,1-2,6H2,3-4H3
InChIKeyLEBPJVKZDMQLOF-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine?
The IUPAC name of N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine (CID 155336916) is N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine.
What is the SMILES notation for N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine?
The canonical SMILES for N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine is C=CC(CC(=C)N(C)F)SC.
What is the InChIKey of N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine?
The InChIKey is LEBPJVKZDMQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNS/c1-5-8(11-4)6-7(2)10(3)9/h5,8H,1-2,6H2,3-4H3.
What are the key properties of N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine?
N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine has a molecular weight of 175.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine is sourced from PubChem (CID 155336916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).