(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine

C11H15FN2OS — CID 134377206

IUPAC(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
SMILESCNSc1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C11H15FN2OS/c1-14-16-11-4-2-10(3-5-11)15-8-9(6-12)7-13/h2-6,14H,7-8,13H2,1H3/b9-6+
InChIKeyCRMLNEYSWVESLZ-RMKNXTFCSA-N
MW242.32 g/mol
LogP2.10
Rot. Bonds6

About (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 134377206) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID134377206
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
SMILESCNSc1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C11H15FN2OS/c1-14-16-11-4-2-10(3-5-11)15-8-9(6-12)7-13/h2-6,14H,7-8,13H2,1H3/b9-6+
InChIKeyCRMLNEYSWVESLZ-RMKNXTFCSA-N
XLogP2.10
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
CID 162309300
N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxyethyl)formamide
CID 137473320
(E)-3-fluoro-2-[[4-(1,3-oxazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 150452876
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide
CID 137468653
(E)-3-fluoro-2-[[4-(1-methyltetrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 137473553
(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride
CID 157082066

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine (CID 134377206) is (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine is CNSc1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is CRMLNEYSWVESLZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-14-16-11-4-2-10(3-5-11)15-8-9(6-12)7-13/h2-6,14H,7-8,13H2,1H3/b9-6+.
What are the key properties of (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 242.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 134377206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).