(E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine

C7H14FNS — CID 170359018

IUPAC(E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine
SMILESC/C=C(/F)NCCCSC
InChIInChI=1S/C7H14FNS/c1-3-7(8)9-5-4-6-10-2/h3,9H,4-6H2,1-2H3/b7-3-
InChIKeyWXBARFJZSQKHOY-CLTKARDFSA-N
MW163.26 g/mol
LogP2.16
Rot. Bonds5

About (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine

(E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine (PubChem CID 170359018) has the molecular formula C7H14FNS and a molecular weight of 163.26 g/mol. Its IUPAC name is (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine
PubChem CID170359018
Molecular FormulaC7H14FNS
Molecular Weight163.26 g/mol
Exact Mass163.08
IUPAC Name(E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine
SMILESC/C=C(/F)NCCCSC
InChIInChI=1S/C7H14FNS/c1-3-7(8)9-5-4-6-10-2/h3,9H,4-6H2,1-2H3/b7-3-
InChIKeyWXBARFJZSQKHOY-CLTKARDFSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine?
The IUPAC name of (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine (CID 170359018) is (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine.
What is the SMILES notation for (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine?
The canonical SMILES for (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine is C/C=C(/F)NCCCSC.
What is the InChIKey of (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine?
The InChIKey is WXBARFJZSQKHOY-CLTKARDFSA-N. The full InChI is InChI=1S/C7H14FNS/c1-3-7(8)9-5-4-6-10-2/h3,9H,4-6H2,1-2H3/b7-3-.
What are the key properties of (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine?
(E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine has a molecular weight of 163.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluoro-N-(3-methylsulfanylpropyl)prop-1-en-1-amine is sourced from PubChem (CID 170359018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).