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

C12H18N2O3S — CID 171875544

IUPACS-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)cnc1N
InChIInChI=1S/C12H18N2O3S/c1-7-5-9(12(13)14-6-7)11(17)10(16)3-4-18-8(2)15/h5-6,10-11,16-17H,3-4H2,1-2H3,(H2,13,14)
InChIKeyMSHVKFKRAQYIDP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.04
Rot. Bonds5

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

S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875544) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875544
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameS-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)cnc1N
InChIInChI=1S/C12H18N2O3S/c1-7-5-9(12(13)14-6-7)11(17)10(16)3-4-18-8(2)15/h5-6,10-11,16-17H,3-4H2,1-2H3,(H2,13,14)
InChIKeyMSHVKFKRAQYIDP-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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Related Compounds

S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875558
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876018
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
tert-butyl N-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884501
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875594
1-(2-amino-5-methyl-3-pyridinyl)propane-1,2-diol
CID 103452733
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875544) is S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(C)cnc1N.
What is the InChIKey of S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is MSHVKFKRAQYIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7-5-9(12(13)14-6-7)11(17)10(16)3-4-18-8(2)15/h5-6,10-11,16-17H,3-4H2,1-2H3,(H2,13,14).
What are the key properties of S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-amino-5-methyl-3-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-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).