2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene

C14H19NO2S — CID 174355502

IUPAC2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene
SMILESCCCCC1Sc2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C14H19NO2S/c1-4-5-6-13-14(2,3)11-9-10(15(16)17)7-8-12(11)18-13/h7-9,13H,4-6H2,1-3H3
InChIKeyLZCZJGOSGXTKFF-UHFFFAOYSA-N
MW265.38 g/mol
LogP4.54
Rot. Bonds4

About 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene

2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene (PubChem CID 174355502) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene.

Molecular Properties

Compound Name2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene
PubChem CID174355502
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene
SMILESCCCCC1Sc2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C14H19NO2S/c1-4-5-6-13-14(2,3)11-9-10(15(16)17)7-8-12(11)18-13/h7-9,13H,4-6H2,1-3H3
InChIKeyLZCZJGOSGXTKFF-UHFFFAOYSA-N
XLogP4.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 54.54
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-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene 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-butyl-6-nitro-2,3-dihydro-1H-indole
CID 151493892
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
CID 71441128
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555316
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde
CID 141396577
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
1-butyltellanyl-4-nitrobenzene
CID 11709306
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene?
The IUPAC name of 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene (CID 174355502) is 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene.
What is the SMILES notation for 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene?
The canonical SMILES for 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene is CCCCC1Sc2ccc([N+](=O)[O-])cc2C1(C)C.
What is the InChIKey of 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene?
The InChIKey is LZCZJGOSGXTKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-4-5-6-13-14(2,3)11-9-10(15(16)17)7-8-12(11)18-13/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene?
2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene has a molecular weight of 265.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene is sourced from PubChem (CID 174355502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).