methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate

C12H15NO5S — CID 170822396

IUPACmethyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H15NO5S/c1-7(14)19-6-10(15)11(16)9-5-8(3-4-13-9)12(17)18-2/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyYNZMPDNFPQZPOK-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.54
Rot. Bonds5

About methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate

methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate (PubChem CID 170822396) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
PubChem CID170822396
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H15NO5S/c1-7(14)19-6-10(15)11(16)9-5-8(3-4-13-9)12(17)18-2/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyYNZMPDNFPQZPOK-UHFFFAOYSA-N
XLogP0.54
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171876346
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927
methyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)pyridine-4-carboxylate
CID 171868625
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170822386
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 170822598
2-(3-acetamido-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170830150
methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate
CID 132838409
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate
CID 170821319
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate (CID 170822396) is methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate is COC(=O)c1ccnc(C(O)C(O)CSC(C)=O)c1.
What is the InChIKey of methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate?
The InChIKey is YNZMPDNFPQZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7(14)19-6-10(15)11(16)9-5-8(3-4-13-9)12(17)18-2/h3-5,10-11,15-16H,6H2,1-2H3.
What are the key properties of methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate?
methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate is sourced from PubChem (CID 170822396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).