5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid

C13H13NO5S — CID 170481002

IUPAC5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
SMILESCC(=O)SCCC=Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H13NO5S/c1-9(15)20-7-3-2-4-10-5-6-12(14(18)19)11(8-10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyMQJLXSPQYRLLLU-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.98
Rot. Bonds6

About 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid

5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid (PubChem CID 170481002) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
PubChem CID170481002
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
SMILESCC(=O)SCCC=Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H13NO5S/c1-9(15)20-7-3-2-4-10-5-6-12(14(18)19)11(8-10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyMQJLXSPQYRLLLU-UHFFFAOYSA-N
XLogP2.98
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.98
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

5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
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-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480735
S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate
CID 170480812
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
CID 170480416
S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate
CID 170480993
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid (CID 170481002) is 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid is CC(=O)SCCC=Cc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid?
The InChIKey is MQJLXSPQYRLLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-9(15)20-7-3-2-4-10-5-6-12(14(18)19)11(8-10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17).
What are the key properties of 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid?
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid has a molecular weight of 295.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid is sourced from PubChem (CID 170481002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).