methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate

C8H6N2O2S — CID 130851780

IUPACmethyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c[nH]c1=S
InChIInChI=1S/C8H6N2O2S/c1-12-8(11)6-2-5(3-9)4-10-7(6)13/h2,4H,1H3,(H,10,13)
InChIKeyBCPSYKDPXWASLC-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.40
Rot. Bonds1

About methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate

methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 130851780) has the molecular formula C8H6N2O2S and a molecular weight of 194.21 g/mol. Its IUPAC name is methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID130851780
Molecular FormulaC8H6N2O2S
Molecular Weight194.21 g/mol
Exact Mass194.01
IUPAC Namemethyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c[nH]c1=S
InChIInChI=1S/C8H6N2O2S/c1-12-8(11)6-2-5(3-9)4-10-7(6)13/h2,4H,1H3,(H,10,13)
InChIKeyBCPSYKDPXWASLC-UHFFFAOYSA-N
XLogP1.40
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride
CID 162323947
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate (CID 130851780) is methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate is COC(=O)c1cc(C#N)c[nH]c1=S.
What is the InChIKey of methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is BCPSYKDPXWASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-12-8(11)6-2-5(3-9)4-10-7(6)13/h2,4H,1H3,(H,10,13).
What are the key properties of methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 194.21 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130851780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).