prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate

C5H6F3NOS — CID 13003322

IUPACprop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate
SMILESC=CCS/C(=N\O)C(F)(F)F
InChIInChI=1S/C5H6F3NOS/c1-2-3-11-4(9-10)5(6,7)8/h2,10H,1,3H2/b9-4-
InChIKeyQTIPQKSIBIDGAB-WTKPLQERSA-N
MW185.17 g/mol
LogP2.26
Rot. Bonds2

About prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate

prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate (PubChem CID 13003322) has the molecular formula C5H6F3NOS and a molecular weight of 185.17 g/mol. Its IUPAC name is prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate.

Molecular Properties

Compound Nameprop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate
PubChem CID13003322
Molecular FormulaC5H6F3NOS
Molecular Weight185.17 g/mol
Exact Mass185.01
IUPAC Nameprop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate
SMILESC=CCS/C(=N\O)C(F)(F)F
InChIInChI=1S/C5H6F3NOS/c1-2-3-11-4(9-10)5(6,7)8/h2,10H,1,3H2/b9-4-
InChIKeyQTIPQKSIBIDGAB-WTKPLQERSA-N
XLogP2.26
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate with MolForge

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Related Compounds

butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate
CID 71409090
ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
CID 172965590
prop-2-enylsulfanylmethanethioic S-acid
CID 87246212
2-prop-2-enylsulfanylprop-2-ene-1-thiol
CID 173025235
S-prop-2-enyl 2-hydroxyethanethioate;silver
CID 88846601
prop-2-enyl N'-propylcarbamimidothioate;hydrochloride
CID 130978662
N-(4-chlorophenyl)-1-[[N-(4-chlorophenyl)-C-prop-2-enylsulfanylcarbonimidoyl]disulfanyl]-1-prop-2-enylsulfanylmethanimine
CID 122370972
prop-2-enyl N'-ethanehydrazonoylcarbamimidothioate
CID 88646219
prop-2-enyl N'-(2-hydrazinylideneethyl)carbamimidothioate;hydrochloride
CID 88646221
(NZ)-N-[(3E)-1,1,1-trifluoro-4,5-dimethylhexa-3,5-dien-2-ylidene]hydroxylamine
CID 169488452
(Z)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 10944329
S-prop-2-enyl furan-2-carbothioate
CID 20981613

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate?
The IUPAC name of prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate (CID 13003322) is prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate.
What is the SMILES notation for prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate?
The canonical SMILES for prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate is C=CCS/C(=N\O)C(F)(F)F.
What is the InChIKey of prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate?
The InChIKey is QTIPQKSIBIDGAB-WTKPLQERSA-N. The full InChI is InChI=1S/C5H6F3NOS/c1-2-3-11-4(9-10)5(6,7)8/h2,10H,1,3H2/b9-4-.
What are the key properties of prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate?
prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate has a molecular weight of 185.17 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1Z)-2,2,2-trifluoro-N-hydroxyethanimidothioate is sourced from PubChem (CID 13003322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).