5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline

C12H16BrNOS — CID 65161086

IUPAC5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCCC1CCCO1
InChIInChI=1S/C12H16BrNOS/c13-9-3-4-12(11(14)8-9)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyXJOTUGODYWPQJY-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.69
Rot. Bonds4

About 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline

5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline (PubChem CID 65161086) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
PubChem CID65161086
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCCC1CCCO1
InChIInChI=1S/C12H16BrNOS/c13-9-3-4-12(11(14)8-9)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyXJOTUGODYWPQJY-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline 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

4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79528225
3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65160977
3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79830443
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
CID 79171648
5-bromo-2-(3-chloropropylsulfanyl)aniline
CID 22735760
1-(3-bromophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161913
6-methyl-2-[2-(oxolan-2-yl)ethylsulfanyl]pyrimidin-4-amine
CID 115331111
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496624
2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline (CID 65161086) is 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline is Nc1cc(Br)ccc1SCCC1CCCO1.
What is the InChIKey of 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The InChIKey is XJOTUGODYWPQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-9-3-4-12(11(14)8-9)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2.
What are the key properties of 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline has a molecular weight of 302.24 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 65161086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).