S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

C12H15N3O3S — CID 171876018

IUPACS-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(N)c(C#N)c1
InChIInChI=1S/C12H15N3O3S/c1-7(16)19-3-2-10(17)11(18)9-4-8(5-13)12(14)15-6-9/h4,6,10-11,17-18H,2-3H2,1H3,(H2,14,15)
InChIKeyRSFXYZDPQJVFSS-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.60
Rot. Bonds5

About S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876018) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876018
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameS-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(N)c(C#N)c1
InChIInChI=1S/C12H15N3O3S/c1-7(16)19-3-2-10(17)11(18)9-4-8(5-13)12(14)15-6-9/h4,6,10-11,17-18H,2-3H2,1H3,(H2,14,15)
InChIKeyRSFXYZDPQJVFSS-UHFFFAOYSA-N
XLogP0.60
TPSA120.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
2-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carbonitrile
CID 171858087
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
S-[4-(6-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876253
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[3,4-dihydroxy-4-(1H-pyrazolo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876062
S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876061
S-[4-(2-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875852
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876018) is S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cnc(N)c(C#N)c1.
What is the InChIKey of S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is RSFXYZDPQJVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(16)19-3-2-10(17)11(18)9-4-8(5-13)12(14)15-6-9/h4,6,10-11,17-18H,2-3H2,1H3,(H2,14,15).
What are the key properties of S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 281.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).