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

C12H14N2O4S — CID 170480735

IUPACS-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
SMILESCOc1ccc([N+](=O)[O-])c(C=CCCSC(C)=O)n1
InChIInChI=1S/C12H14N2O4S/c1-9(15)19-8-4-3-5-10-11(14(16)17)6-7-12(13-10)18-2/h3,5-7H,4,8H2,1-2H3
InChIKeyZKEQNECYEIZXSQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.68
Rot. Bonds6

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

S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate (PubChem CID 170480735) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
PubChem CID170480735
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC NameS-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
SMILESCOc1ccc([N+](=O)[O-])c(C=CCCSC(C)=O)n1
InChIInChI=1S/C12H14N2O4S/c1-9(15)19-8-4-3-5-10-11(14(16)17)6-7-12(13-10)18-2/h3,5-7H,4,8H2,1-2H3
InChIKeyZKEQNECYEIZXSQ-UHFFFAOYSA-N
XLogP2.68
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.68
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'}

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Related Compounds

S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate
CID 170822580
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-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
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
CID 142411399
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
methyl 2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 12036409
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate (CID 170480735) is S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate is COc1ccc([N+](=O)[O-])c(C=CCCSC(C)=O)n1.
What is the InChIKey of S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
The InChIKey is ZKEQNECYEIZXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9(15)19-8-4-3-5-10-11(14(16)17)6-7-12(13-10)18-2/h3,5-7H,4,8H2,1-2H3.
What are the key properties of S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate?
S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate has a molecular weight of 282.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).