4-chloro-2-(3,4-difluorophenyl)sulfanylaniline

C12H8ClF2NS — CID 113315968

IUPAC4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
SMILESNc1ccc(Cl)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C12H8ClF2NS/c13-7-1-4-11(16)12(5-7)17-8-2-3-9(14)10(15)6-8/h1-6H,16H2
InChIKeyODROHBKJIFMSGZ-UHFFFAOYSA-N
MW271.72 g/mol
LogP4.35
Rot. Bonds2

About 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline

4-chloro-2-(3,4-difluorophenyl)sulfanylaniline (PubChem CID 113315968) has the molecular formula C12H8ClF2NS and a molecular weight of 271.72 g/mol. Its IUPAC name is 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
PubChem CID113315968
Molecular FormulaC12H8ClF2NS
Molecular Weight271.72 g/mol
Exact Mass271.00
IUPAC Name4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
SMILESNc1ccc(Cl)cc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C12H8ClF2NS/c13-7-1-4-11(16)12(5-7)17-8-2-3-9(14)10(15)6-8/h1-6H,16H2
InChIKeyODROHBKJIFMSGZ-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 54.35
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 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline?
The IUPAC name of 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline (CID 113315968) is 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline.
What is the SMILES notation for 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline?
The canonical SMILES for 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline is Nc1ccc(Cl)cc1Sc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline?
The InChIKey is ODROHBKJIFMSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NS/c13-7-1-4-11(16)12(5-7)17-8-2-3-9(14)10(15)6-8/h1-6H,16H2.
What are the key properties of 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline?
4-chloro-2-(3,4-difluorophenyl)sulfanylaniline has a molecular weight of 271.72 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-difluorophenyl)sulfanylaniline is sourced from PubChem (CID 113315968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).