S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate

C12H14N2O3S — CID 170480478

IUPACS-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H14N2O3S/c1-9-12(14(16)17)7-6-11(13-9)5-3-4-8-18-10(2)15/h3,5-7H,4,8H2,1-2H3
InChIKeyDXHOEHGEEJZEGO-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.98
Rot. Bonds5

About S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate

S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate (PubChem CID 170480478) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
PubChem CID170480478
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameS-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H14N2O3S/c1-9-12(14(16)17)7-6-11(13-9)5-3-4-8-18-10(2)15/h3,5-7H,4,8H2,1-2H3
InChIKeyDXHOEHGEEJZEGO-UHFFFAOYSA-N
XLogP2.98
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480735
3-(6-methyl-5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169463871
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170481068
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-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170479745
S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate
CID 170480812
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide
CID 71326568
3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one
CID 71326571
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate (CID 170480478) is S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
The InChIKey is DXHOEHGEEJZEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9-12(14(16)17)7-6-11(13-9)5-3-4-8-18-10(2)15/h3,5-7H,4,8H2,1-2H3.
What are the key properties of S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate has a molecular weight of 266.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).