3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline

C8H10F5NS2 — CID 121284315

IUPAC3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline
SMILESCSCc1cc(N)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C8H10F5NS2/c1-15-5-6-2-7(14)4-8(3-6)16(9,10,11,12)13/h2-4H,5,14H2,1H3
InChIKeyJDUDFLJTKKZNBD-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.79
Rot. Bonds3

About 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline

3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 121284315) has the molecular formula C8H10F5NS2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID121284315
Molecular FormulaC8H10F5NS2
Molecular Weight279.30 g/mol
Exact Mass279.02
IUPAC Name3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline
SMILESCSCc1cc(N)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C8H10F5NS2/c1-15-5-6-2-7(14)4-8(3-6)16(9,10,11,12)13/h2-4H,5,14H2,1H3
InChIKeyJDUDFLJTKKZNBD-UHFFFAOYSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline (CID 121284315) is 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline is CSCc1cc(N)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is JDUDFLJTKKZNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5NS2/c1-15-5-6-2-7(14)4-8(3-6)16(9,10,11,12)13/h2-4H,5,14H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline?
3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 279.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-5-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 121284315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).