methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

C11H12N2O2S — CID 818638

IUPACmethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C11H12N2O2S/c1-7-4-8(2)13-11(9(7)5-12)16-6-10(14)15-3/h4H,6H2,1-3H3
InChIKeyMWFISKSDSYULNM-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.84
Rot. Bonds3

About methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 818638) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID818638
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C11H12N2O2S/c1-7-4-8(2)13-11(9(7)5-12)16-6-10(14)15-3/h4H,6H2,1-3H3
InChIKeyMWFISKSDSYULNM-UHFFFAOYSA-N
XLogP1.84
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (CID 818638) is methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is COC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is MWFISKSDSYULNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-4-8(2)13-11(9(7)5-12)16-6-10(14)15-3/h4H,6H2,1-3H3.
What are the key properties of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 236.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 818638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).