2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline

C15H14ClNS — CID 79528327

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCC1Cc2ccccc21
InChIInChI=1S/C15H14ClNS/c16-12-5-6-14(17)15(8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2
InChIKeyOCFFGQWJJAMZKW-UHFFFAOYSA-N
MW275.80 g/mol
LogP4.35
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline (PubChem CID 79528327) has the molecular formula C15H14ClNS and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
PubChem CID79528327
Molecular FormulaC15H14ClNS
Molecular Weight275.80 g/mol
Exact Mass275.05
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCC1Cc2ccccc21
InChIInChI=1S/C15H14ClNS/c16-12-5-6-14(17)15(8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2
InChIKeyOCFFGQWJJAMZKW-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline
CID 79147573
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline
CID 81180134
4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79147734
4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79532990
2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline
CID 79551804
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol
CID 66395472
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dichloroaniline
CID 66419083
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2,4-dichlorophenyl)propan-2-yl]hydrazine
CID 105200217
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine
CID 115470692
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline (CID 79528327) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline is Nc1ccc(Cl)cc1SCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline?
The InChIKey is OCFFGQWJJAMZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS/c16-12-5-6-14(17)15(8-12)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline has a molecular weight of 275.80 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline is sourced from PubChem (CID 79528327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).