4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine

C11H17NO2S2 — CID 3507696

IUPAC4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine
SMILESCCCSc1nc(C)cc(C)c1S(C)(=O)=O
InChIInChI=1S/C11H17NO2S2/c1-5-6-15-11-10(16(4,13)14)8(2)7-9(3)12-11/h7H,5-6H2,1-4H3
InChIKeyKQYGYRFABIVOPR-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.60
Rot. Bonds4

About 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine

4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine (PubChem CID 3507696) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine.

Molecular Properties

Compound Name4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine
PubChem CID3507696
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine
SMILESCCCSc1nc(C)cc(C)c1S(C)(=O)=O
InChIInChI=1S/C11H17NO2S2/c1-5-6-15-11-10(16(4,13)14)8(2)7-9(3)12-11/h7H,5-6H2,1-4H3
InChIKeyKQYGYRFABIVOPR-UHFFFAOYSA-N
XLogP2.60
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine?
The IUPAC name of 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine (CID 3507696) is 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine.
What is the SMILES notation for 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine?
The canonical SMILES for 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine is CCCSc1nc(C)cc(C)c1S(C)(=O)=O.
What is the InChIKey of 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine?
The InChIKey is KQYGYRFABIVOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-5-6-15-11-10(16(4,13)14)8(2)7-9(3)12-11/h7H,5-6H2,1-4H3.
What are the key properties of 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine?
4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine has a molecular weight of 259.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-methylsulfonyl-2-propylsulfanylpyridine is sourced from PubChem (CID 3507696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).