methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate

C9H8N2O2S — CID 130836997

IUPACmethyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate
SMILESCOC(=O)Cc1[nH]ccc(=S)c1C#N
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)4-7-6(5-10)8(14)2-3-11-7/h2-3H,4H2,1H3,(H,11,14)
InChIKeySUGRDVYZORAZEE-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.33
Rot. Bonds2

About methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate

methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate (PubChem CID 130836997) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate
PubChem CID130836997
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Namemethyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate
SMILESCOC(=O)Cc1[nH]ccc(=S)c1C#N
InChIInChI=1S/C9H8N2O2S/c1-13-9(12)4-7-6(5-10)8(14)2-3-11-7/h2-3H,4H2,1H3,(H,11,14)
InChIKeySUGRDVYZORAZEE-UHFFFAOYSA-N
XLogP1.33
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133093223
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184
methyl 2-[3-(3-methylphenyl)-1H-pyrrol-2-yl]acetate
CID 135075672
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
CID 134634152
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate?
The IUPAC name of methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate (CID 130836997) is methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate?
The canonical SMILES for methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate is COC(=O)Cc1[nH]ccc(=S)c1C#N.
What is the InChIKey of methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate?
The InChIKey is SUGRDVYZORAZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-13-9(12)4-7-6(5-10)8(14)2-3-11-7/h2-3H,4H2,1H3,(H,11,14).
What are the key properties of methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate?
methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate has a molecular weight of 208.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate is sourced from PubChem (CID 130836997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).