4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride

C12H17F5N2S — CID 172767370

IUPAC4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
SMILESF.F.F.F.F.Nc1ccc(Sc2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2S.5FH/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;;;/h1-8H,13-14H2;5*1H
InChIKeyMMMKMLIJKZOLAF-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.76
Rot. Bonds2

About 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride

4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride (PubChem CID 172767370) has the molecular formula C12H17F5N2S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
PubChem CID172767370
Molecular FormulaC12H17F5N2S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
SMILESF.F.F.F.F.Nc1ccc(Sc2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2S.5FH/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;;;/h1-8H,13-14H2;5*1H
InChIKeyMMMKMLIJKZOLAF-UHFFFAOYSA-N
XLogP3.76
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-aminophenyl)sulfanylaniline;pentahydrofluoride?
The IUPAC name of 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride (CID 172767370) is 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride.
What is the SMILES notation for 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride?
The canonical SMILES for 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride is F.F.F.F.F.Nc1ccc(Sc2ccc(N)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride?
The InChIKey is MMMKMLIJKZOLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.5FH/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;;;/h1-8H,13-14H2;5*1H.
What are the key properties of 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride?
4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride has a molecular weight of 316.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride is sourced from PubChem (CID 172767370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).