4-(pentafluoro-lambda6-sulfanyl)aniline

C6H6F5NS — CID 2779190

IUPAC4-(pentafluoro-lambda6-sulfanyl)aniline
SMILESNc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2
InChIKeyMZGZUHNSMNNSRJ-UHFFFAOYSA-N
MW219.18 g/mol
LogP3.93
Rot. Bonds1

About 4-(pentafluoro-lambda6-sulfanyl)aniline

4-(pentafluoro-lambda6-sulfanyl)aniline (PubChem CID 2779190) has the molecular formula C6H6F5NS and a molecular weight of 219.18 g/mol. Its IUPAC name is 4-(pentafluoro-lambda6-sulfanyl)aniline.

Molecular Properties

Compound Name4-(pentafluoro-lambda6-sulfanyl)aniline
PubChem CID2779190
Molecular FormulaC6H6F5NS
Molecular Weight219.18 g/mol
Exact Mass219.01
IUPAC Name4-(pentafluoro-lambda6-sulfanyl)aniline
SMILESNc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2
InChIKeyMZGZUHNSMNNSRJ-UHFFFAOYSA-N
XLogP3.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pentafluoro-lambda6-sulfanyl)aniline?
The IUPAC name of 4-(pentafluoro-lambda6-sulfanyl)aniline (CID 2779190) is 4-(pentafluoro-lambda6-sulfanyl)aniline.
What is the SMILES notation for 4-(pentafluoro-lambda6-sulfanyl)aniline?
The canonical SMILES for 4-(pentafluoro-lambda6-sulfanyl)aniline is Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 4-(pentafluoro-lambda6-sulfanyl)aniline?
The InChIKey is MZGZUHNSMNNSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2.
What are the key properties of 4-(pentafluoro-lambda6-sulfanyl)aniline?
4-(pentafluoro-lambda6-sulfanyl)aniline has a molecular weight of 219.18 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentafluoro-lambda6-sulfanyl)aniline is sourced from PubChem (CID 2779190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).