2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine

C16H19NO3S2 — CID 1480821

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine
SMILESCOc1ccc(CSc2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIInChI=1S/C16H19NO3S2/c1-11-9-12(2)17-16(15(11)22(4,18)19)21-10-13-5-7-14(20-3)8-6-13/h5-9H,10H2,1-4H3
InChIKeyNLWBCABPDDBVCT-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.40
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine

2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine (PubChem CID 1480821) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine
PubChem CID1480821
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine
SMILESCOc1ccc(CSc2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIInChI=1S/C16H19NO3S2/c1-11-9-12(2)17-16(15(11)22(4,18)19)21-10-13-5-7-14(20-3)8-6-13/h5-9H,10H2,1-4H3
InChIKeyNLWBCABPDDBVCT-UHFFFAOYSA-N
XLogP3.40
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine (CID 1480821) is 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine is COc1ccc(CSc2nc(C)cc(C)c2S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine?
The InChIKey is NLWBCABPDDBVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-11-9-12(2)17-16(15(11)22(4,18)19)21-10-13-5-7-14(20-3)8-6-13/h5-9H,10H2,1-4H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine?
2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine has a molecular weight of 337.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethyl-3-methylsulfonylpyridine is sourced from PubChem (CID 1480821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).