3-fluoro-4-phenylsulfanylbut-2-en-1-amine

C10H12FNS — CID 68774180

IUPAC3-fluoro-4-phenylsulfanylbut-2-en-1-amine
SMILESNCC=C(F)CSc1ccccc1
InChIInChI=1S/C10H12FNS/c11-9(6-7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2
InChIKeyOGQBQWHNGVVFDL-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.59
Rot. Bonds4

About 3-fluoro-4-phenylsulfanylbut-2-en-1-amine

3-fluoro-4-phenylsulfanylbut-2-en-1-amine (PubChem CID 68774180) has the molecular formula C10H12FNS and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-fluoro-4-phenylsulfanylbut-2-en-1-amine.

Molecular Properties

Compound Name3-fluoro-4-phenylsulfanylbut-2-en-1-amine
PubChem CID68774180
Molecular FormulaC10H12FNS
Molecular Weight197.28 g/mol
Exact Mass197.07
IUPAC Name3-fluoro-4-phenylsulfanylbut-2-en-1-amine
SMILESNCC=C(F)CSc1ccccc1
InChIInChI=1S/C10H12FNS/c11-9(6-7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2
InChIKeyOGQBQWHNGVVFDL-UHFFFAOYSA-N
XLogP2.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-phenylsulfanylbut-2-en-1-amine?
The IUPAC name of 3-fluoro-4-phenylsulfanylbut-2-en-1-amine (CID 68774180) is 3-fluoro-4-phenylsulfanylbut-2-en-1-amine.
What is the SMILES notation for 3-fluoro-4-phenylsulfanylbut-2-en-1-amine?
The canonical SMILES for 3-fluoro-4-phenylsulfanylbut-2-en-1-amine is NCC=C(F)CSc1ccccc1.
What is the InChIKey of 3-fluoro-4-phenylsulfanylbut-2-en-1-amine?
The InChIKey is OGQBQWHNGVVFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNS/c11-9(6-7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2.
What are the key properties of 3-fluoro-4-phenylsulfanylbut-2-en-1-amine?
3-fluoro-4-phenylsulfanylbut-2-en-1-amine has a molecular weight of 197.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-phenylsulfanylbut-2-en-1-amine is sourced from PubChem (CID 68774180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).