5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline

C12H16FNS — CID 131982064

IUPAC5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline
SMILESC=CSc1c(N)cc(C(C)(C)C)cc1F
InChIInChI=1S/C12H16FNS/c1-5-15-11-9(13)6-8(7-10(11)14)12(2,3)4/h5-7H,1,14H2,2-4H3
InChIKeyYPWWTXUSSFXJCW-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.94
Rot. Bonds2

About 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline

5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline (PubChem CID 131982064) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline.

Molecular Properties

Compound Name5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline
PubChem CID131982064
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline
SMILESC=CSc1c(N)cc(C(C)(C)C)cc1F
InChIInChI=1S/C12H16FNS/c1-5-15-11-9(13)6-8(7-10(11)14)12(2,3)4/h5-7H,1,14H2,2-4H3
InChIKeyYPWWTXUSSFXJCW-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.94
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

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CID 606105
3-Tert-butyl-6-[(2-ethylhexyl)thio]aniline
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2-[(4-Fluorophenyl)methylsulfanyl]aniline
CID 4369752
Benzenamine, 2-(ethylthio)-5-(trifluoromethyl)-
CID 20388476
5-Methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 43302790
5-Methyl-2-(methylsulfanyl)aniline
CID 10855673
2-(4-Tert-butylphenyl)sulfanylaniline
CID 12026854
3,5-Di(t-butyl)-2-mercaptoaniline
CID 12087014
5-Methyl-2-phenylsulfanyl-phenylamine
CID 43349603
2-Amino-4'-isopropyldiphenyl sulfide
CID 191235
2-(Methylthio)-3-(trifluoromethyl)aniline
CID 2781528
2-Benzylsulfanyl-5-(trifluoromethyl)aniline
CID 12618211

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline?
The IUPAC name of 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline (CID 131982064) is 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline.
What is the SMILES notation for 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline?
The canonical SMILES for 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline is C=CSc1c(N)cc(C(C)(C)C)cc1F.
What is the InChIKey of 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline?
The InChIKey is YPWWTXUSSFXJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-5-15-11-9(13)6-8(7-10(11)14)12(2,3)4/h5-7H,1,14H2,2-4H3.
What are the key properties of 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline?
5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline has a molecular weight of 225.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-ethenylsulfanyl-3-fluoroaniline is sourced from PubChem (CID 131982064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).