1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine

C13H15NO2S2 — CID 22167019

IUPAC1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine
SMILESCc1ccc(S(=O)(=O)SC2=CCC=CN2C)cc1
InChIInChI=1S/C13H15NO2S2/c1-11-6-8-12(9-7-11)18(15,16)17-13-5-3-4-10-14(13)2/h4-10H,3H2,1-2H3
InChIKeyIIXDIRJUZWDGBY-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.11
Rot. Bonds3

About 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine

1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine (PubChem CID 22167019) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine.

Molecular Properties

Compound Name1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine
PubChem CID22167019
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine
SMILESCc1ccc(S(=O)(=O)SC2=CCC=CN2C)cc1
InChIInChI=1S/C13H15NO2S2/c1-11-6-8-12(9-7-11)18(15,16)17-13-5-3-4-10-14(13)2/h4-10H,3H2,1-2H3
InChIKeyIIXDIRJUZWDGBY-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
CID 18731428
1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene
CID 16754963
1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
CID 122202525
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
CID 156897308
CID 90961754
CID 90961754

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine?
The IUPAC name of 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine (CID 22167019) is 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine.
What is the SMILES notation for 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine?
The canonical SMILES for 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine is Cc1ccc(S(=O)(=O)SC2=CCC=CN2C)cc1.
What is the InChIKey of 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine?
The InChIKey is IIXDIRJUZWDGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-11-6-8-12(9-7-11)18(15,16)17-13-5-3-4-10-14(13)2/h4-10H,3H2,1-2H3.
What are the key properties of 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine?
1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine has a molecular weight of 281.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine is sourced from PubChem (CID 22167019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).