methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate

C10H9N3O2S — CID 134891573

IUPACmethyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate
SMILESCOC(=O)CS/N=C(\C#N)c1cccnc1
InChIInChI=1S/C10H9N3O2S/c1-15-10(14)7-16-13-9(5-11)8-3-2-4-12-6-8/h2-4,6H,7H2,1H3/b13-9+
InChIKeyHQBBGPNGBOUTOU-UKTHLTGXSA-N
MW235.27 g/mol
LogP1.22
Rot. Bonds4

About methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate

methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate (PubChem CID 134891573) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate
PubChem CID134891573
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Namemethyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate
SMILESCOC(=O)CS/N=C(\C#N)c1cccnc1
InChIInChI=1S/C10H9N3O2S/c1-15-10(14)7-16-13-9(5-11)8-3-2-4-12-6-8/h2-4,6H,7H2,1H3/b13-9+
InChIKeyHQBBGPNGBOUTOU-UKTHLTGXSA-N
XLogP1.22
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate?
The IUPAC name of methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate (CID 134891573) is methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate.
What is the SMILES notation for methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate?
The canonical SMILES for methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate is COC(=O)CS/N=C(\C#N)c1cccnc1.
What is the InChIKey of methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate?
The InChIKey is HQBBGPNGBOUTOU-UKTHLTGXSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-15-10(14)7-16-13-9(5-11)8-3-2-4-12-6-8/h2-4,6H,7H2,1H3/b13-9+.
What are the key properties of methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate?
methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate has a molecular weight of 235.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate is sourced from PubChem (CID 134891573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).