(4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone

C16H17NO2S — CID 115794168

IUPAC(4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone
SMILESCCCOc1cncc(C(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C16H17NO2S/c1-3-8-19-14-9-13(10-17-11-14)16(18)12-4-6-15(20-2)7-5-12/h4-7,9-11H,3,8H2,1-2H3
InChIKeyNZNRYKPTRSPLSR-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.82
Rot. Bonds6

About (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone

(4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone (PubChem CID 115794168) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone
PubChem CID115794168
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone
SMILESCCCOc1cncc(C(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C16H17NO2S/c1-3-8-19-14-9-13(10-17-11-14)16(18)12-4-6-15(20-2)7-5-12/h4-7,9-11H,3,8H2,1-2H3
InChIKeyNZNRYKPTRSPLSR-UHFFFAOYSA-N
XLogP3.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-3-methoxyphenyl)-(5-propoxy-3-pyridinyl)methanone
CID 115794189
(3-amino-4-chlorophenyl)-(5-propoxy-3-pyridinyl)methanone
CID 116552207
2,3-dihydro-1H-inden-5-yl-(5-propoxy-3-pyridinyl)methanone
CID 115794025
(5-chloro-2-fluorophenyl)-(5-propoxy-3-pyridinyl)methanone
CID 114885218
(5-methylthiophen-2-yl)-(5-propoxy-3-pyridinyl)methanone
CID 115794116
2,3-dihydro-1H-indol-5-yl-(5-propoxy-3-pyridinyl)methanone
CID 116554126
(3-bromo-2-pyridinyl)-(5-propoxy-3-pyridinyl)methanone
CID 113398222
(2,5-dibromophenyl)-(5-propoxy-3-pyridinyl)methanone
CID 115794141
(3-amino-2-pyridinyl)-(5-propoxy-3-pyridinyl)methanone
CID 116613749
(2-amino-5-bromophenyl)-(5-propoxy-3-pyridinyl)methanone
CID 82703850
(2,3-dichlorophenyl)-(5-propoxy-3-pyridinyl)methanone
CID 115793950
2,2-difluoro-1-(5-propoxy-3-pyridinyl)ethanone
CID 112574299

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone?
The IUPAC name of (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone (CID 115794168) is (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone is CCCOc1cncc(C(=O)c2ccc(SC)cc2)c1.
What is the InChIKey of (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone?
The InChIKey is NZNRYKPTRSPLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-8-19-14-9-13(10-17-11-14)16(18)12-4-6-15(20-2)7-5-12/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone?
(4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone has a molecular weight of 287.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanone is sourced from PubChem (CID 115794168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).