S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate

C12H11N3O3S — CID 170480812

IUPACS-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O3S/c1-9(16)19-5-3-2-4-10-6-12(15(17)18)11(7-13)14-8-10/h2,4,6,8H,3,5H2,1H3
InChIKeyDMGNRBCJUULNEB-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.54
Rot. Bonds5

About S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate

S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate (PubChem CID 170480812) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate
PubChem CID170480812
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC NameS-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O3S/c1-9(16)19-5-3-2-4-10-6-12(15(17)18)11(7-13)14-8-10/h2,4,6,8H,3,5H2,1H3
InChIKeyDMGNRBCJUULNEB-UHFFFAOYSA-N
XLogP2.54
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] 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

5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170480192
S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate
CID 170480993
S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480735
S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate
CID 170480245
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170481068
S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate
CID 170480296

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate (CID 170480812) is S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cnc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate?
The InChIKey is DMGNRBCJUULNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-9(16)19-5-3-2-4-10-6-12(15(17)18)11(7-13)14-8-10/h2,4,6,8H,3,5H2,1H3.
What are the key properties of S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate?
S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate has a molecular weight of 277.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).