1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone

C16H17NO2S2 — CID 825259

IUPAC1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCOc1ccccc1-n1c(C)cc(SC)c(C(C)=O)c1=S
InChIInChI=1S/C16H17NO2S2/c1-10-9-14(21-4)15(11(2)18)16(20)17(10)12-7-5-6-8-13(12)19-3/h5-9H,1-4H3
InChIKeySFIAPCMCAFXBIT-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.45
Rot. Bonds4

About 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone

1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (PubChem CID 825259) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
PubChem CID825259
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCOc1ccccc1-n1c(C)cc(SC)c(C(C)=O)c1=S
InChIInChI=1S/C16H17NO2S2/c1-10-9-14(21-4)15(11(2)18)16(20)17(10)12-7-5-6-8-13(12)19-3/h5-9H,1-4H3
InChIKeySFIAPCMCAFXBIT-UHFFFAOYSA-N
XLogP4.45
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazolidinone, 5-(ethoxymethylene)-3-(2-methoxyphenyl)-2-thioxo-
CID 292898
3-(2-Methoxy-phenyl)-2-thioxo-thiazolidin-4-one
CID 292895
1-[1-(4-Methoxyphenyl)-4,6-dimethyl-2-thioxo-1,2-dihydro-3-pyridinyl]ethanone
CID 825255
1-[1-(4-Methoxyphenyl)-6-methyl-4-(methylsulfanyl)-2-thioxo-1,2-dihydro-3-pyridinyl]ethanone
CID 825257
1-(2-Methoxyphenyl)piperidin-4-one
CID 22615413
(Z)-5-(4-methoxybenzylidene)-3-(2-methoxyphenyl)-2-thioxothiazolidin-4-one
CID 1274189
(Z)-5-benzylidene-3-(2-methoxyphenyl)-2-thioxothiazolidin-4-one
CID 1555563
(Z)-3-(2-methoxyphenyl)-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-4-one
CID 1555597
Ethyl 3-(2-methoxyphenyl)-4-methyl-2-(2,2,2-trifluoro-1-methoxycarbonylethylidene)-2,3-dihydrothiazole-5-carboxylate
CID 623935
3-(2-Methoxy-phenyl)-4-methyl-2-(2,2,2-trifluoro-1-methoxycarbonyl-ethylidene)-2,3-dihydro-thiazole-5-carboxylic acid ethyl ester
CID 1882991
1-(5-Fluoro-2-methoxyphenyl)-2,6-di(propan-2-yl)pyridin-4-one
CID 178793290
1-(5-Fluoro-2-methoxyphenyl)-2,6-dimethylpyridin-4-one
CID 178793464

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (CID 825259) is 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is COc1ccccc1-n1c(C)cc(SC)c(C(C)=O)c1=S.
What is the InChIKey of 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The InChIKey is SFIAPCMCAFXBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-10-9-14(21-4)15(11(2)18)16(20)17(10)12-7-5-6-8-13(12)19-3/h5-9H,1-4H3.
What are the key properties of 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone has a molecular weight of 319.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is sourced from PubChem (CID 825259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).