S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate

C13H14N2O4S — CID 170480993

IUPACS-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4S/c1-9(16)20-5-3-2-4-10-6-11(13(14)17)8-12(7-10)15(18)19/h2,4,6-8H,3,5H2,1H3,(H2,14,17)
InChIKeyFLBFPQJTFIFHQI-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.38
Rot. Bonds6

About S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate

S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate (PubChem CID 170480993) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate
PubChem CID170480993
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC NameS-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4S/c1-9(16)20-5-3-2-4-10-6-11(13(14)17)8-12(7-10)15(18)19/h2,4,6-8H,3,5H2,1H3,(H2,14,17)
InChIKeyFLBFPQJTFIFHQI-UHFFFAOYSA-N
XLogP2.38
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
CID 170479201
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
3-(2-cyanoethenyl)-5-nitrobenzamide
CID 169484216
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
3,5-dinitrobenzamide;hydrochloride
CID 172864761
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
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-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate (CID 170480993) is S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate?
The InChIKey is FLBFPQJTFIFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9(16)20-5-3-2-4-10-6-11(13(14)17)8-12(7-10)15(18)19/h2,4,6-8H,3,5H2,1H3,(H2,14,17).
What are the key properties of S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate?
S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate has a molecular weight of 294.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).