2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione

C12H9NO2S — CID 87092823

IUPAC2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione
SMILESO=[N+]([O-])c1ccccc1C1=CC=CCC1=S
InChIInChI=1S/C12H9NO2S/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)16/h1-7H,8H2
InChIKeyRXFXTTPGCOQLCR-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.31
Rot. Bonds2

About 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione

2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione (PubChem CID 87092823) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione
PubChem CID87092823
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione
SMILESO=[N+]([O-])c1ccccc1C1=CC=CCC1=S
InChIInChI=1S/C12H9NO2S/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)16/h1-7H,8H2
InChIKeyRXFXTTPGCOQLCR-UHFFFAOYSA-N
XLogP3.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol
CID 174462631
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one
CID 11195603
5-(2-nitrophenyl)-2,3-dihydropyran-6-one
CID 121219341
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
N-methyl-2-[2-(2-nitrophenyl)phenyl]ethanamine
CID 70526634
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
azanide;1,2-dinitrobenzene;platinum
CID 158959684

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione (CID 87092823) is 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione is O=[N+]([O-])c1ccccc1C1=CC=CCC1=S.
What is the InChIKey of 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is RXFXTTPGCOQLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)16/h1-7H,8H2.
What are the key properties of 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione?
2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 231.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87092823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).