methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate

C13H17NO5S — CID 171876346

IUPACmethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(O)C(O)CCSC(C)=O)c1
InChIInChI=1S/C13H17NO5S/c1-8(15)20-6-4-11(16)12(17)10-7-9(3-5-14-10)13(18)19-2/h3,5,7,11-12,16-17H,4,6H2,1-2H3
InChIKeyZLTSFCLVLRTYRB-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.93
Rot. Bonds6

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

methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate (PubChem CID 171876346) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
PubChem CID171876346
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(O)C(O)CCSC(C)=O)c1
InChIInChI=1S/C13H17NO5S/c1-8(15)20-6-4-11(16)12(17)10-7-9(3-5-14-10)13(18)19-2/h3,5,7,11-12,16-17H,4,6H2,1-2H3
InChIKeyZLTSFCLVLRTYRB-UHFFFAOYSA-N
XLogP0.93
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.93
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-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 170822396
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
methyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)pyridine-4-carboxylate
CID 171868625
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate
CID 171875846
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
CID 171876101

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate (CID 171876346) is methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate is COC(=O)c1ccnc(C(O)C(O)CCSC(C)=O)c1.
What is the InChIKey of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate?
The InChIKey is ZLTSFCLVLRTYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8(15)20-6-4-11(16)12(17)10-7-9(3-5-14-10)13(18)19-2/h3,5,7,11-12,16-17H,4,6H2,1-2H3.
What are the key properties of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate?
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate is sourced from PubChem (CID 171876346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).