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

C13H16N2O2S — CID 2833741

IUPACpropan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1
InChIInChI=1S/C13H16N2O2S/c1-8(2)17-12(16)7-18-13-11(6-14)9(3)5-10(4)15-13/h5,8H,7H2,1-4H3
InChIKeyAOHOTHWDAOLMCC-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.61
Rot. Bonds4

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

propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 2833741) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID2833741
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namepropan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1
InChIInChI=1S/C13H16N2O2S/c1-8(2)17-12(16)7-18-13-11(6-14)9(3)5-10(4)15-13/h5,8H,7H2,1-4H3
InChIKeyAOHOTHWDAOLMCC-UHFFFAOYSA-N
XLogP2.61
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (CID 2833741) is propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is AOHOTHWDAOLMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8(2)17-12(16)7-18-13-11(6-14)9(3)5-10(4)15-13/h5,8H,7H2,1-4H3.
What are the key properties of propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 264.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 2833741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).