1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone

C14H13NOS — CID 650306

IUPAC1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2ccccn2)cc1
InChIInChI=1S/C14H13NOS/c1-11-5-7-12(8-6-11)13(16)10-17-14-4-2-3-9-15-14/h2-9H,10H2,1H3
InChIKeyFVVSXOTVWWSSAK-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.37
Rot. Bonds4

About 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone

1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 650306) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone
PubChem CID650306
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2ccccn2)cc1
InChIInChI=1S/C14H13NOS/c1-11-5-7-12(8-6-11)13(16)10-17-14-4-2-3-9-15-14/h2-9H,10H2,1H3
InChIKeyFVVSXOTVWWSSAK-UHFFFAOYSA-N
XLogP3.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone (CID 650306) is 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone is Cc1ccc(C(=O)CSc2ccccn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is FVVSXOTVWWSSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-11-5-7-12(8-6-11)13(16)10-17-14-4-2-3-9-15-14/h2-9H,10H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone?
1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 243.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 650306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).