phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate

C17H16N2O3S — CID 755826

IUPACphenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCOCc1cc(C)nc(SCC(=O)Oc2ccccc2)c1C#N
InChIInChI=1S/C17H16N2O3S/c1-12-8-13(10-21-2)15(9-18)17(19-12)23-11-16(20)22-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3
InChIKeyRXTPKFVAMSEKLT-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.11
Rot. Bonds6

About phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate

phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 755826) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namephenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate
PubChem CID755826
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namephenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCOCc1cc(C)nc(SCC(=O)Oc2ccccc2)c1C#N
InChIInChI=1S/C17H16N2O3S/c1-12-8-13(10-21-2)15(9-18)17(19-12)23-11-16(20)22-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3
InChIKeyRXTPKFVAMSEKLT-UHFFFAOYSA-N
XLogP3.11
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate (CID 755826) is phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate is COCc1cc(C)nc(SCC(=O)Oc2ccccc2)c1C#N.
What is the InChIKey of phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is RXTPKFVAMSEKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-12-8-13(10-21-2)15(9-18)17(19-12)23-11-16(20)22-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3.
What are the key properties of phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate?
phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 328.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 755826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).