5-chloro-2-(4-fluorophenyl)sulfanylaniline

C12H9ClFNS — CID 3726937

IUPAC5-chloro-2-(4-fluorophenyl)sulfanylaniline
SMILESNc1cc(Cl)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C12H9ClFNS/c13-8-1-6-12(11(15)7-8)16-10-4-2-9(14)3-5-10/h1-7H,15H2
InChIKeyCRZYJKQLOBCQQV-UHFFFAOYSA-N
MW253.73 g/mol
LogP4.21
Rot. Bonds2

About 5-chloro-2-(4-fluorophenyl)sulfanylaniline

5-chloro-2-(4-fluorophenyl)sulfanylaniline (PubChem CID 3726937) has the molecular formula C12H9ClFNS and a molecular weight of 253.73 g/mol. Its IUPAC name is 5-chloro-2-(4-fluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name5-chloro-2-(4-fluorophenyl)sulfanylaniline
PubChem CID3726937
Molecular FormulaC12H9ClFNS
Molecular Weight253.73 g/mol
Exact Mass253.01
IUPAC Name5-chloro-2-(4-fluorophenyl)sulfanylaniline
SMILESNc1cc(Cl)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C12H9ClFNS/c13-8-1-6-12(11(15)7-8)16-10-4-2-9(14)3-5-10/h1-7H,15H2
InChIKeyCRZYJKQLOBCQQV-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 54.21
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 5-chloro-2-(4-fluorophenyl)sulfanylaniline?
The IUPAC name of 5-chloro-2-(4-fluorophenyl)sulfanylaniline (CID 3726937) is 5-chloro-2-(4-fluorophenyl)sulfanylaniline.
What is the SMILES notation for 5-chloro-2-(4-fluorophenyl)sulfanylaniline?
The canonical SMILES for 5-chloro-2-(4-fluorophenyl)sulfanylaniline is Nc1cc(Cl)ccc1Sc1ccc(F)cc1.
What is the InChIKey of 5-chloro-2-(4-fluorophenyl)sulfanylaniline?
The InChIKey is CRZYJKQLOBCQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNS/c13-8-1-6-12(11(15)7-8)16-10-4-2-9(14)3-5-10/h1-7H,15H2.
What are the key properties of 5-chloro-2-(4-fluorophenyl)sulfanylaniline?
5-chloro-2-(4-fluorophenyl)sulfanylaniline has a molecular weight of 253.73 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-fluorophenyl)sulfanylaniline is sourced from PubChem (CID 3726937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).