S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

C12H18N2O3S — CID 171875558

IUPACS-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ncc(C)cc1N
InChIInChI=1S/C12H18N2O3S/c1-7-5-9(13)11(14-6-7)12(17)10(16)3-4-18-8(2)15/h5-6,10,12,16-17H,3-4,13H2,1-2H3
InChIKeyIYYGSGSRKRCWAQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.04
Rot. Bonds5

About S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875558) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875558
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameS-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ncc(C)cc1N
InChIInChI=1S/C12H18N2O3S/c1-7-5-9(13)11(14-6-7)12(17)10(16)3-4-18-8(2)15/h5-6,10,12,16-17H,3-4,13H2,1-2H3
InChIKeyIYYGSGSRKRCWAQ-UHFFFAOYSA-N
XLogP1.04
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875558) is S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ncc(C)cc1N.
What is the InChIKey of S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is IYYGSGSRKRCWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7-5-9(13)11(14-6-7)12(17)10(16)3-4-18-8(2)15/h5-6,10,12,16-17H,3-4,13H2,1-2H3.
What are the key properties of S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 270.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).