2-ethylsulfanyl-4,5-difluoroaniline

C8H9F2NS — CID 130536650

IUPAC2-ethylsulfanyl-4,5-difluoroaniline
SMILESCCSc1cc(F)c(F)cc1N
InChIInChI=1S/C8H9F2NS/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4H,2,11H2,1H3
InChIKeyPREAGCRKHZMTBA-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.66
Rot. Bonds2

About 2-ethylsulfanyl-4,5-difluoroaniline

2-ethylsulfanyl-4,5-difluoroaniline (PubChem CID 130536650) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 2-ethylsulfanyl-4,5-difluoroaniline.

Molecular Properties

Compound Name2-ethylsulfanyl-4,5-difluoroaniline
PubChem CID130536650
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name2-ethylsulfanyl-4,5-difluoroaniline
SMILESCCSc1cc(F)c(F)cc1N
InChIInChI=1S/C8H9F2NS/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4H,2,11H2,1H3
InChIKeyPREAGCRKHZMTBA-UHFFFAOYSA-N
XLogP2.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethylsulfanyl-5-fluoroaniline
CID 116736796
4-ethoxy-2-ethylsulfanyl-5-fluoroaniline
CID 63592722
2-(2-amino-4,5-difluorophenyl)sulfanyl-N,N-diethylacetamide
CID 112751943
2-ethylsulfanyl-4,5-dimethoxyaniline
CID 12694267
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
CID 164874487
2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
2-ethylsulfanyl-5-ethynylaniline
CID 118042785
2-ethylsulfanyl-5-phenylaniline
CID 68787727
(4-amino-3-ethylsulfanylphenyl)boronic acid
CID 68787276
5-fluoro-2-methyl-4-propylsulfanylaniline
CID 130589847
4-fluoro-5-iodo-2-(2-methoxyethylsulfanyl)aniline
CID 66101554

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4,5-difluoroaniline?
The IUPAC name of 2-ethylsulfanyl-4,5-difluoroaniline (CID 130536650) is 2-ethylsulfanyl-4,5-difluoroaniline.
What is the SMILES notation for 2-ethylsulfanyl-4,5-difluoroaniline?
The canonical SMILES for 2-ethylsulfanyl-4,5-difluoroaniline is CCSc1cc(F)c(F)cc1N.
What is the InChIKey of 2-ethylsulfanyl-4,5-difluoroaniline?
The InChIKey is PREAGCRKHZMTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NS/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4H,2,11H2,1H3.
What are the key properties of 2-ethylsulfanyl-4,5-difluoroaniline?
2-ethylsulfanyl-4,5-difluoroaniline has a molecular weight of 189.23 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4,5-difluoroaniline is sourced from PubChem (CID 130536650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).