2-(3-nitrosopropyl)dibenzothiophene

C15H13NOS — CID 54354246

IUPAC2-(3-nitrosopropyl)dibenzothiophene
SMILESO=NCCCc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C15H13NOS/c17-16-9-3-4-11-7-8-15-13(10-11)12-5-1-2-6-14(12)18-15/h1-2,5-8,10H,3-4,9H2
InChIKeyUHZHASBNNVUVST-UHFFFAOYSA-N
MW255.34 g/mol
LogP4.75
Rot. Bonds4

About 2-(3-nitrosopropyl)dibenzothiophene

2-(3-nitrosopropyl)dibenzothiophene (PubChem CID 54354246) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(3-nitrosopropyl)dibenzothiophene.

Molecular Properties

Compound Name2-(3-nitrosopropyl)dibenzothiophene
PubChem CID54354246
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-(3-nitrosopropyl)dibenzothiophene
SMILESO=NCCCc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C15H13NOS/c17-16-9-3-4-11-7-8-15-13(10-11)12-5-1-2-6-14(12)18-15/h1-2,5-8,10H,3-4,9H2
InChIKeyUHZHASBNNVUVST-UHFFFAOYSA-N
XLogP4.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-nitrosopropyl)dibenzothiophene 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-Methyl-dibenzothiophene
CID 35700
4-Methyldibenzothiophene
CID 30364
2-(2-Phenyl-1-benzothiophen-3-yl)ethanamine
CID 12412185
2,8-Dimethyldibenzothiophene
CID 50959
2,6-Dimethyldibenzothiophene
CID 184987
4-Ethyldibenzothiophene
CID 184988
2,4,8-Trimethyldibenzothiophene
CID 50960
3-Ethyldibenzothiophene
CID 6428539
2,4-Dimethyldibenzothiophene
CID 6431286
4-Propyldibenzothiophene
CID 3587770
Dibenzothiophene, 1,2,3,4-tetrahydro-8-methyl-
CID 600069
2,4,6-Trimethyldibenzothiophene
CID 6431466

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrosopropyl)dibenzothiophene?
The IUPAC name of 2-(3-nitrosopropyl)dibenzothiophene (CID 54354246) is 2-(3-nitrosopropyl)dibenzothiophene.
What is the SMILES notation for 2-(3-nitrosopropyl)dibenzothiophene?
The canonical SMILES for 2-(3-nitrosopropyl)dibenzothiophene is O=NCCCc1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-(3-nitrosopropyl)dibenzothiophene?
The InChIKey is UHZHASBNNVUVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c17-16-9-3-4-11-7-8-15-13(10-11)12-5-1-2-6-14(12)18-15/h1-2,5-8,10H,3-4,9H2.
What are the key properties of 2-(3-nitrosopropyl)dibenzothiophene?
2-(3-nitrosopropyl)dibenzothiophene has a molecular weight of 255.34 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrosopropyl)dibenzothiophene is sourced from PubChem (CID 54354246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).