3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid

C11H11NO4S — CID 170479211

IUPAC3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C=CCCS
InChIInChI=1S/C11H11NO4S/c13-11(14)9-5-3-6-10(12(15)16)8(9)4-1-2-7-17/h1,3-6,17H,2,7H2,(H,13,14)
InChIKeyLPWYKSBNTOVUJP-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.63
Rot. Bonds5

About 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid

3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid (PubChem CID 170479211) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
PubChem CID170479211
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C=CCCS
InChIInChI=1S/C11H11NO4S/c13-11(14)9-5-3-6-10(12(15)16)8(9)4-1-2-7-17/h1,3-6,17H,2,7H2,(H,13,14)
InChIKeyLPWYKSBNTOVUJP-UHFFFAOYSA-N
XLogP2.63
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
CID 169466339
3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478584
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid
CID 127260200
benzene;2-nitrobenzoic acid
CID 19891435
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
CID 171875006
CID 70569621
CID 70569621
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
CID 170479254

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid?
The IUPAC name of 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid (CID 170479211) is 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid.
What is the SMILES notation for 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid?
The canonical SMILES for 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C=CCCS.
What is the InChIKey of 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid?
The InChIKey is LPWYKSBNTOVUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c13-11(14)9-5-3-6-10(12(15)16)8(9)4-1-2-7-17/h1,3-6,17H,2,7H2,(H,13,14).
What are the key properties of 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid?
3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid has a molecular weight of 253.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid is sourced from PubChem (CID 170479211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).