1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone

C15H15NOS — CID 83120077

IUPAC1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(SCc2cccc(C)c2)cn1
InChIInChI=1S/C15H15NOS/c1-11-4-3-5-13(8-11)10-18-14-6-7-15(12(2)17)16-9-14/h3-9H,10H2,1-2H3
InChIKeyYZBRTCGAPNJEGF-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.88
Rot. Bonds4

About 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone

1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone (PubChem CID 83120077) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone
PubChem CID83120077
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(SCc2cccc(C)c2)cn1
InChIInChI=1S/C15H15NOS/c1-11-4-3-5-13(8-11)10-18-14-6-7-15(12(2)17)16-9-14/h3-9H,10H2,1-2H3
InChIKeyYZBRTCGAPNJEGF-UHFFFAOYSA-N
XLogP3.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone
CID 114790551
(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-ol
CID 103939422
1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine
CID 112585115
N-ethyl-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
CID 83123426
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62771097
2-(3-methylphenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105079337
1-[5-(2,5-dimethylphenyl)-2-pyridinyl]ethanone
CID 82080805
3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 63581632
(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol
CID 83129531
N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55112738
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone (CID 83120077) is 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone is CC(=O)c1ccc(SCc2cccc(C)c2)cn1.
What is the InChIKey of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone?
The InChIKey is YZBRTCGAPNJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-11-4-3-5-13(8-11)10-18-14-6-7-15(12(2)17)16-9-14/h3-9H,10H2,1-2H3.
What are the key properties of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone?
1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone has a molecular weight of 257.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 83120077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).