1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone

C16H17NO2S — CID 825255

IUPAC1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=S)cc1
InChIInChI=1S/C16H17NO2S/c1-10-9-11(2)17(16(20)15(10)12(3)18)13-5-7-14(19-4)8-6-13/h5-9H,1-4H3
InChIKeyBBHARKCSQVBPOT-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.03
Rot. Bonds3

About 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone

1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone (PubChem CID 825255) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
PubChem CID825255
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=S)cc1
InChIInChI=1S/C16H17NO2S/c1-10-9-11(2)17(16(20)15(10)12(3)18)13-5-7-14(19-4)8-6-13/h5-9H,1-4H3
InChIKeyBBHARKCSQVBPOT-UHFFFAOYSA-N
XLogP4.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone (CID 825255) is 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone is COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=S)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
The InChIKey is BBHARKCSQVBPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-10-9-11(2)17(16(20)15(10)12(3)18)13-5-7-14(19-4)8-6-13/h5-9H,1-4H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone has a molecular weight of 287.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone is sourced from PubChem (CID 825255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).