ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate

C11H12N2O2S — CID 5058723

IUPACethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)ccc1C#N
InChIInChI=1S/C11H12N2O2S/c1-3-15-10(14)7-16-11-9(6-12)5-4-8(2)13-11/h4-5H,3,7H2,1-2H3
InChIKeyXWBDOCMQEGCPET-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate

ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 5058723) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
PubChem CID5058723
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)ccc1C#N
InChIInChI=1S/C11H12N2O2S/c1-3-15-10(14)7-16-11-9(6-12)5-4-8(2)13-11/h4-5H,3,7H2,1-2H3
InChIKeyXWBDOCMQEGCPET-UHFFFAOYSA-N
XLogP1.92
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate
CID 10023329
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 3396473
N-(2-bromophenyl)-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetamide
CID 3318729
6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 53290791
benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
CID 862895
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate
CID 3262305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (CID 5058723) is ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)ccc1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is XWBDOCMQEGCPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-3-15-10(14)7-16-11-9(6-12)5-4-8(2)13-11/h4-5H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 236.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 5058723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).