2-(2,4-dinitrophenyl)benzenecarbothioic S-acid

C13H8N2O5S — CID 90765471

IUPAC2-(2,4-dinitrophenyl)benzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O5S/c16-13(21)11-4-2-1-3-9(11)10-6-5-8(14(17)18)7-12(10)15(19)20/h1-7H,(H,16,21)
InChIKeyWWGWPMGZYBYMHS-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.24
Rot. Bonds4

About 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid

2-(2,4-dinitrophenyl)benzenecarbothioic S-acid (PubChem CID 90765471) has the molecular formula C13H8N2O5S and a molecular weight of 304.28 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)benzenecarbothioic S-acid
PubChem CID90765471
Molecular FormulaC13H8N2O5S
Molecular Weight304.28 g/mol
Exact Mass304.02
IUPAC Name2-(2,4-dinitrophenyl)benzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O5S/c16-13(21)11-4-2-1-3-9(11)10-6-5-8(14(17)18)7-12(10)15(19)20/h1-7H,(H,16,21)
InChIKeyWWGWPMGZYBYMHS-UHFFFAOYSA-N
XLogP3.24
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
3-(2,4-dinitrophenyl)-1-hydroxypyrrole-2,5-diol
CID 123875570
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
2,4-dinitro-N',N'-diphenylbenzohydrazide
CID 56698403
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
5-nitro-2-phenylbenzoyl chloride
CID 21406523

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid?
The IUPAC name of 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid (CID 90765471) is 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid.
What is the SMILES notation for 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid?
The canonical SMILES for 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid is O=C(S)c1ccccc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid?
The InChIKey is WWGWPMGZYBYMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5S/c16-13(21)11-4-2-1-3-9(11)10-6-5-8(14(17)18)7-12(10)15(19)20/h1-7H,(H,16,21).
What are the key properties of 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid?
2-(2,4-dinitrophenyl)benzenecarbothioic S-acid has a molecular weight of 304.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)benzenecarbothioic S-acid is sourced from PubChem (CID 90765471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).