5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline

C14H13ClFNS2 — CID 43250775

IUPAC5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCCSc1ccc(F)cc1
InChIInChI=1S/C14H13ClFNS2/c15-10-1-6-14(13(17)9-10)19-8-7-18-12-4-2-11(16)3-5-12/h1-6,9H,7-8,17H2
InChIKeyPYTPHQUFPFCJNW-UHFFFAOYSA-N
MW313.85 g/mol
LogP4.95
Rot. Bonds5

About 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline

5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline (PubChem CID 43250775) has the molecular formula C14H13ClFNS2 and a molecular weight of 313.85 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
PubChem CID43250775
Molecular FormulaC14H13ClFNS2
Molecular Weight313.85 g/mol
Exact Mass313.02
IUPAC Name5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCCSc1ccc(F)cc1
InChIInChI=1S/C14H13ClFNS2/c15-10-1-6-14(13(17)9-10)19-8-7-18-12-4-2-11(16)3-5-12/h1-6,9H,7-8,17H2
InChIKeyPYTPHQUFPFCJNW-UHFFFAOYSA-N
XLogP4.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline (CID 43250775) is 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline is Nc1cc(Cl)ccc1SCCSc1ccc(F)cc1.
What is the InChIKey of 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
The InChIKey is PYTPHQUFPFCJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS2/c15-10-1-6-14(13(17)9-10)19-8-7-18-12-4-2-11(16)3-5-12/h1-6,9H,7-8,17H2.
What are the key properties of 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline?
5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline has a molecular weight of 313.85 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline is sourced from PubChem (CID 43250775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).