2-nitro-3,4-dihydrodibenzothiophene

C12H9NO2S — CID 146764881

IUPAC2-nitro-3,4-dihydrodibenzothiophene
SMILESO=[N+]([O-])C1=Cc2c(sc3ccccc23)CC1
InChIInChI=1S/C12H9NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-4,7H,5-6H2
InChIKeyRQKRMUHGIAVCEZ-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.47
Rot. Bonds1

About 2-nitro-3,4-dihydrodibenzothiophene

2-nitro-3,4-dihydrodibenzothiophene (PubChem CID 146764881) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-nitro-3,4-dihydrodibenzothiophene.

Molecular Properties

Compound Name2-nitro-3,4-dihydrodibenzothiophene
PubChem CID146764881
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name2-nitro-3,4-dihydrodibenzothiophene
SMILESO=[N+]([O-])C1=Cc2c(sc3ccccc23)CC1
InChIInChI=1S/C12H9NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-4,7H,5-6H2
InChIKeyRQKRMUHGIAVCEZ-UHFFFAOYSA-N
XLogP3.47
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nitro-3,4-dihydrodibenzothiophene 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

2-amino-3,4-dihydrothioxanthen-9-one
CID 148687615
2,3-dihydrocyclopenta[b][1]benzothiol-1-one
CID 57349543
2-bromo-3-methyl-3,4-dihydrodibenzothiophene
CID 146554864
3-nitrocyclopent-2-en-1-one
CID 12657513
2-nitro-1,3-benzothiazin-4-one
CID 141446794
3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
N-methyl-2-nitro-1-benzothiophen-3-amine
CID 14868509
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
1H-thiopyrano[3,4-b][1]benzothiole
CID 141092483
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
2-nitrothioxanthen-9-one
CID 12754955
1-nitrodibenzothiophen-2-amine
CID 121008332

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3,4-dihydrodibenzothiophene?
The IUPAC name of 2-nitro-3,4-dihydrodibenzothiophene (CID 146764881) is 2-nitro-3,4-dihydrodibenzothiophene.
What is the SMILES notation for 2-nitro-3,4-dihydrodibenzothiophene?
The canonical SMILES for 2-nitro-3,4-dihydrodibenzothiophene is O=[N+]([O-])C1=Cc2c(sc3ccccc23)CC1.
What is the InChIKey of 2-nitro-3,4-dihydrodibenzothiophene?
The InChIKey is RQKRMUHGIAVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-4,7H,5-6H2.
What are the key properties of 2-nitro-3,4-dihydrodibenzothiophene?
2-nitro-3,4-dihydrodibenzothiophene has a molecular weight of 231.28 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3,4-dihydrodibenzothiophene is sourced from PubChem (CID 146764881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).