8-nitro-3,4-dihydro-2H-thiochromen-4-ol

C9H9NO3S — CID 130137675

IUPAC8-nitro-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])c1cccc2c1SCCC2O
InChIInChI=1S/C9H9NO3S/c11-8-4-5-14-9-6(8)2-1-3-7(9)10(12)13/h1-3,8,11H,4-5H2
InChIKeyBDCYSKRIJIGPJW-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.12
Rot. Bonds1

About 8-nitro-3,4-dihydro-2H-thiochromen-4-ol

8-nitro-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 130137675) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 8-nitro-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name8-nitro-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID130137675
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name8-nitro-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])c1cccc2c1SCCC2O
InChIInChI=1S/C9H9NO3S/c11-8-4-5-14-9-6(8)2-1-3-7(9)10(12)13/h1-3,8,11H,4-5H2
InChIKeyBDCYSKRIJIGPJW-UHFFFAOYSA-N
XLogP2.12
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
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'}

Analyze 8-nitro-3,4-dihydro-2H-thiochromen-4-ol 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

8-nitro-3,4-dihydro-2H-thiochromene
CID 130045345
(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine
CID 130642913
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
CID 159298843
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81305887
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
11-(difluoromethylidene)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 16679384
2-hydroxy-4-nitro-2,3-dihydroinden-1-one
CID 154380962
(1R,1aS,6aS)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453711
(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453709
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948

Frequently Asked Questions

What is the IUPAC name of 8-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of 8-nitro-3,4-dihydro-2H-thiochromen-4-ol (CID 130137675) is 8-nitro-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for 8-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for 8-nitro-3,4-dihydro-2H-thiochromen-4-ol is O=[N+]([O-])c1cccc2c1SCCC2O.
What is the InChIKey of 8-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is BDCYSKRIJIGPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-8-4-5-14-9-6(8)2-1-3-7(9)10(12)13/h1-3,8,11H,4-5H2.
What are the key properties of 8-nitro-3,4-dihydro-2H-thiochromen-4-ol?
8-nitro-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 211.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 130137675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).