(3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate

C13H17NO3S — CID 2381986

IUPAC(3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C13H17NO3S/c1-13(2,3)10(15)8-17-12(16)9-6-5-7-14-11(9)18-4/h5-7H,8H2,1-4H3
InChIKeyGBMGYFQBPCOKBI-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.58
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2381986) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2381986
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C13H17NO3S/c1-13(2,3)10(15)8-17-12(16)9-6-5-7-14-11(9)18-4/h5-7H,8H2,1-4H3
InChIKeyGBMGYFQBPCOKBI-UHFFFAOYSA-N
XLogP2.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate (CID 2381986) is (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is GBMGYFQBPCOKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)10(15)8-17-12(16)9-6-5-7-14-11(9)18-4/h5-7H,8H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate?
(3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2381986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).