(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine

C11H14FNOS — CID 42624286

IUPAC(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine
SMILESCSc1ccc(OC/C(F)=C\CN)cc1
InChIInChI=1S/C11H14FNOS/c1-15-11-4-2-10(3-5-11)14-8-9(12)6-7-13/h2-6H,7-8,13H2,1H3/b9-6+
InChIKeyJTVDEDCMPNSESX-RMKNXTFCSA-N
MW227.30 g/mol
LogP2.60
Rot. Bonds5

About (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine

(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine (PubChem CID 42624286) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine
PubChem CID42624286
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine
SMILESCSc1ccc(OC/C(F)=C\CN)cc1
InChIInChI=1S/C11H14FNOS/c1-15-11-4-2-10(3-5-11)14-8-9(12)6-7-13/h2-6H,7-8,13H2,1H3/b9-6+
InChIKeyJTVDEDCMPNSESX-RMKNXTFCSA-N
XLogP2.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-fluoro-4-phenoxybut-2-en-1-amine
CID 42624010
(E)-3-fluoro-2-((4-((3-methoxy-2-(methoxymethyl)propyl)sulfonyl) phenoxy)methyl)prop-2-en-1-amine
CID 156340044
(E)-3-fluoro-2-((4-(((2-methoxyethoxy)methyl)sulfonyl) phenoxy)methyl)prop-2-en-1-amine
CID 156340045
(R,E)-3-fluoro-2-((4-(((tetrahydrofuran-2-yl)methyl)sulfonyl)phenoxy)methyl) prop-2-en-1-amine
CID 156340046
(E)-3-fluoro-2-((4-((((tetrahydro-2H-pyran-4-yl)oxy)methyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156340048
(E)-3-fluoro-2-((4-((methoxymethyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156362714
(S,E)-3-fluoro-2-((4-(((tetrahydrofuran-2-yl)methyl)sulfonyl)phenoxy)methyl) prop-2-en-1-amine
CID 156362870
(E)-2-((4-((((1,3-dimethoxypropan-2-yl)oxy)methyl)sulfonyl)phenoxy) methyl)-3-fluoroprop-2-en-1-amine
CID 156362895
1-(2-Aminoethoxy)-4-methanesulfonylbenzene
CID 43806902
2-[(4-Methoxyphenyl)sulfonyl]ethanamine
CID 16644604
(Z)-3-fluoro-4-phenoxybut-2-en-1-amine
CID 42624187
2-(4-Methoxybenzenesulfonyl)ethan-1-amine hydrochloride
CID 22693716

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine (CID 42624286) is (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine is CSc1ccc(OC/C(F)=C\CN)cc1.
What is the InChIKey of (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine?
The InChIKey is JTVDEDCMPNSESX-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-15-11-4-2-10(3-5-11)14-8-9(12)6-7-13/h2-6H,7-8,13H2,1H3/b9-6+.
What are the key properties of (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine?
(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine has a molecular weight of 227.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine is sourced from PubChem (CID 42624286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).