sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate

C10H8FN2NaS — CID 159407468

IUPACsodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate
SMILESCc1c(F)cccc1C/C([S-])=N/C#N.[Na+]
InChIInChI=1S/C10H9FN2S.Na/c1-7-8(3-2-4-9(7)11)5-10(14)13-6-12;/h2-4H,5H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyZDECEMOCRNCXHE-UHFFFAOYSA-M
MW230.24 g/mol
LogP-0.89
Rot. Bonds2

About sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate

sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate (PubChem CID 159407468) has the molecular formula C10H8FN2NaS and a molecular weight of 230.24 g/mol. Its IUPAC name is sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate.

Molecular Properties

Compound Namesodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate
PubChem CID159407468
Molecular FormulaC10H8FN2NaS
Molecular Weight230.24 g/mol
Exact Mass230.03
IUPAC Namesodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate
SMILESCc1c(F)cccc1C/C([S-])=N/C#N.[Na+]
InChIInChI=1S/C10H9FN2S.Na/c1-7-8(3-2-4-9(7)11)5-10(14)13-6-12;/h2-4H,5H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyZDECEMOCRNCXHE-UHFFFAOYSA-M
XLogP-0.89
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-fluoro-2-methylbenzene
CID 18711825
1-(chloromethyl)-3-fluoro-2-methylbenzene
CID 53403085
CID 155731306
CID 155731306
1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene
CID 155712803
(2R)-1-(3-fluoro-2-methylphenyl)propan-2-amine
CID 130795022
1-(3-azidopropyl)-3-fluoro-2-methylbenzene
CID 59125368
3-(3-fluoro-2-methylphenyl)-2-methylpropanal
CID 91884061
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
1,3-difluoro-2-methylbenzene;2-methylpropane
CID 159186577
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
1-fluoro-2,3-dimethylbenzene;formonitrile
CID 144500110
2-[(2-cyano-3-fluorophenyl)methyl]-6-fluorobenzonitrile
CID 167304274

Frequently Asked Questions

What is the IUPAC name of sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate?
The IUPAC name of sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate (CID 159407468) is sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate.
What is the SMILES notation for sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate?
The canonical SMILES for sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate is Cc1c(F)cccc1C/C([S-])=N/C#N.[Na+].
What is the InChIKey of sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate?
The InChIKey is ZDECEMOCRNCXHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9FN2S.Na/c1-7-8(3-2-4-9(7)11)5-10(14)13-6-12;/h2-4H,5H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate?
sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate has a molecular weight of 230.24 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-cyano-2-(3-fluoro-2-methylphenyl)ethanimidothioate is sourced from PubChem (CID 159407468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).