methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate

C11H15NO3S — CID 66105968

IUPACmethyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1SCC(C)CO
InChIInChI=1S/C11H15NO3S/c1-8(6-13)7-16-10-9(11(14)15-2)4-3-5-12-10/h3-5,8,13H,6-7H2,1-2H3
InChIKeyPOUWJGJYWQVJIN-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.59
Rot. Bonds5

About methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate

methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate (PubChem CID 66105968) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
PubChem CID66105968
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1SCC(C)CO
InChIInChI=1S/C11H15NO3S/c1-8(6-13)7-16-10-9(11(14)15-2)4-3-5-12-10/h3-5,8,13H,6-7H2,1-2H3
InChIKeyPOUWJGJYWQVJIN-UHFFFAOYSA-N
XLogP1.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate (CID 66105968) is methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate is COC(=O)c1cccnc1SCC(C)CO.
What is the InChIKey of methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate?
The InChIKey is POUWJGJYWQVJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8(6-13)7-16-10-9(11(14)15-2)4-3-5-12-10/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate?
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate has a molecular weight of 241.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 66105968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).