S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

C11H14N2O4S — CID 170821935

IUPACS-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(C(N)=O)n1
InChIInChI=1S/C11H14N2O4S/c1-6(14)18-5-9(15)10(16)7-3-2-4-8(13-7)11(12)17/h2-4,9-10,15-16H,5H2,1H3,(H2,12,17)
InChIKeyTXZWTLJTGGAKOZ-UHFFFAOYSA-N
MW270.31 g/mol
LogP-0.15
Rot. Bonds5

About S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821935) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821935
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC NameS-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(C(N)=O)n1
InChIInChI=1S/C11H14N2O4S/c1-6(14)18-5-9(15)10(16)7-3-2-4-8(13-7)11(12)17/h2-4,9-10,15-16H,5H2,1H3,(H2,12,17)
InChIKeyTXZWTLJTGGAKOZ-UHFFFAOYSA-N
XLogP-0.15
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carboxamide
CID 171859983
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150
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-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
S-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]propyl] ethanethioate
CID 170821715
6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid
CID 170819969
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878354

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821935) is S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc(C(N)=O)n1.
What is the InChIKey of S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is TXZWTLJTGGAKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-6(14)18-5-9(15)10(16)7-3-2-4-8(13-7)11(12)17/h2-4,9-10,15-16H,5H2,1H3,(H2,12,17).
What are the key properties of S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 270.31 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).