S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

C13H19NO3S — CID 171875619

IUPACS-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C)nc1C
InChIInChI=1S/C13H19NO3S/c1-8-4-5-11(9(2)14-8)13(17)12(16)6-7-18-10(3)15/h4-5,12-13,16-17H,6-7H2,1-3H3
InChIKeyDGYCGVPGGCFPML-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.76
Rot. Bonds5

About S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875619) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875619
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameS-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C)nc1C
InChIInChI=1S/C13H19NO3S/c1-8-4-5-11(9(2)14-8)13(17)12(16)6-7-18-10(3)15/h4-5,12-13,16-17H,6-7H2,1-3H3
InChIKeyDGYCGVPGGCFPML-UHFFFAOYSA-N
XLogP1.76
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876528
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
3-azido-1-(2,6-dimethyl-3-pyridinyl)propane-1,2-diol
CID 170825757
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 171876505
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352

Frequently Asked Questions

What is the IUPAC name of S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875619) is S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(C)nc1C.
What is the InChIKey of S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is DGYCGVPGGCFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-4-5-11(9(2)14-8)13(17)12(16)6-7-18-10(3)15/h4-5,12-13,16-17H,6-7H2,1-3H3.
What are the key properties of S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 269.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).