S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate

C11H13N3O3S — CID 171875690

IUPACS-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(C#N)nc1
InChIInChI=1S/C11H13N3O3S/c1-7(15)18-3-2-9(16)11(17)8-5-13-10(4-12)14-6-8/h5-6,9,11,16-17H,2-3H2,1H3
InChIKeyMWYUAJXSBZSWAY-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.41
Rot. Bonds5

About S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875690) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875690
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameS-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(C#N)nc1
InChIInChI=1S/C11H13N3O3S/c1-7(15)18-3-2-9(16)11(17)8-5-13-10(4-12)14-6-8/h5-6,9,11,16-17H,2-3H2,1H3
InChIKeyMWYUAJXSBZSWAY-UHFFFAOYSA-N
XLogP0.41
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876018
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(2-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875852
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876061
S-[3,4-dihydroxy-4-(1H-pyrazolo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876062
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
CID 171876811
S-[4-(6-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876253
S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
CID 171876810
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171875690) is S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cnc(C#N)nc1.
What is the InChIKey of S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is MWYUAJXSBZSWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(15)18-3-2-9(16)11(17)8-5-13-10(4-12)14-6-8/h5-6,9,11,16-17H,2-3H2,1H3.
What are the key properties of S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 267.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).