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

C16H17NS — CID 79147573

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline
SMILESCc1cc(SCC2Cc3ccccc32)ccc1N
InChIInChI=1S/C16H17NS/c1-11-8-14(6-7-16(11)17)18-10-13-9-12-4-2-3-5-15(12)13/h2-8,13H,9-10,17H2,1H3
InChIKeyJYVYCYUQZUIWRC-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.01
Rot. Bonds3

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

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline (PubChem CID 79147573) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline
PubChem CID79147573
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline
SMILESCc1cc(SCC2Cc3ccccc32)ccc1N
InChIInChI=1S/C16H17NS/c1-11-8-14(6-7-16(11)17)18-10-13-9-12-4-2-3-5-15(12)13/h2-8,13H,9-10,17H2,1H3
InChIKeyJYVYCYUQZUIWRC-UHFFFAOYSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.01
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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
CID 79528327
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol
CID 66395472
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
CID 66397216
4-(cyclopentylmethylsulfanyl)-2-methylaniline
CID 63119416
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
CID 66416936
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline
CID 66419657
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methylpyridine-2,4-diamine
CID 83266351
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)ethyl]hydrazine
CID 105319368
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105003621
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline
CID 105263584

Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline (CID 79147573) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline is Cc1cc(SCC2Cc3ccccc32)ccc1N.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline?
The InChIKey is JYVYCYUQZUIWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-11-8-14(6-7-16(11)17)18-10-13-9-12-4-2-3-5-15(12)13/h2-8,13H,9-10,17H2,1H3.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline has a molecular weight of 255.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline is sourced from PubChem (CID 79147573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).