S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine

C10H13FN2OS — CID 134376744

IUPACS-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
SMILESNC/C(=C\F)COc1ccc(SN)cc1
InChIInChI=1S/C10H13FN2OS/c11-5-8(6-12)7-14-9-1-3-10(15-13)4-2-9/h1-5H,6-7,12-13H2/b8-5+
InChIKeyVLCKKVHEQHDALY-VMPITWQZSA-N
MW228.29 g/mol
LogP1.84
Rot. Bonds5

About S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine

S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine (PubChem CID 134376744) has the molecular formula C10H13FN2OS and a molecular weight of 228.29 g/mol. Its IUPAC name is S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
PubChem CID134376744
Molecular FormulaC10H13FN2OS
Molecular Weight228.29 g/mol
Exact Mass228.07
IUPAC NameS-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
SMILESNC/C(=C\F)COc1ccc(SN)cc1
InChIInChI=1S/C10H13FN2OS/c11-5-8(6-12)7-14-9-1-3-10(15-13)4-2-9/h1-5H,6-7,12-13H2/b8-5+
InChIKeyVLCKKVHEQHDALY-VMPITWQZSA-N
XLogP1.84
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.84
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

(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
CID 134377206
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
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
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
(E)-3-fluoro-2-[[4-(1,3-oxazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 150452876
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193
N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxyethyl)formamide
CID 137473320
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304
(E)-3-fluoro-2-[[4-(tetrazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride
CID 157082066
4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N,2-trimethylbenzamide
CID 123918652
(E)-3-fluoro-2-[[4-(1-methyltetrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 137473553

Frequently Asked Questions

What is the IUPAC name of S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine (CID 134376744) is S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine is NC/C(=C\F)COc1ccc(SN)cc1.
What is the InChIKey of S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine?
The InChIKey is VLCKKVHEQHDALY-VMPITWQZSA-N. The full InChI is InChI=1S/C10H13FN2OS/c11-5-8(6-12)7-14-9-1-3-10(15-13)4-2-9/h1-5H,6-7,12-13H2/b8-5+.
What are the key properties of S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine?
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine has a molecular weight of 228.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine is sourced from PubChem (CID 134376744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).