1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one

C16H17NO3S — CID 60603755

IUPAC1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccccn2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-11(21-15-6-4-5-9-17-15)16(18)12-7-8-13(19-2)14(10-12)20-3/h4-11H,1-3H3
InChIKeyKGZGEYHPTHWEKG-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.46
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one

1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one (PubChem CID 60603755) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
PubChem CID60603755
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccccn2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-11(21-15-6-4-5-9-17-15)16(18)12-7-8-13(19-2)14(10-12)20-3/h4-11H,1-3H3
InChIKeyKGZGEYHPTHWEKG-UHFFFAOYSA-N
XLogP3.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one (CID 60603755) is 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one is COc1ccc(C(=O)C(C)Sc2ccccn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
The InChIKey is KGZGEYHPTHWEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(21-15-6-4-5-9-17-15)16(18)12-7-8-13(19-2)14(10-12)20-3/h4-11H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one has a molecular weight of 303.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 60603755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).