4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline

C14H13Cl2NOS — CID 23451804

IUPAC4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline
SMILESCCSc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-2-19-14-7-9(17)3-6-13(14)18-10-4-5-11(15)12(16)8-10/h3-8H,2,17H2,1H3
InChIKeyYDCFRRGOXNWHOO-UHFFFAOYSA-N
MW314.24 g/mol
LogP5.48
Rot. Bonds4

About 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline

4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline (PubChem CID 23451804) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline
PubChem CID23451804
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline
SMILESCCSc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-2-19-14-7-9(17)3-6-13(14)18-10-4-5-11(15)12(16)8-10/h3-8H,2,17H2,1H3
InChIKeyYDCFRRGOXNWHOO-UHFFFAOYSA-N
XLogP5.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.24
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl-[4-(3,4-dichlorophenoxy)-3-ethylsulfanylphenyl]-(2,2-dimethoxyethyl)-methylazanium
CID 23451824
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
4-(4-chloro-3-ethylphenoxy)-3-(difluoromethyl)aniline
CID 63735170
(1R)-1-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 55183896
(1R)-1-[2-(3,4-dichlorophenoxy)phenyl]propan-1-amine
CID 103959328
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866
tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate
CID 12985827
3,4-dichloroaniline
CID 7257
5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline
CID 114048399
4-(3,4-dichlorophenoxy)-2-propan-2-yloxyaniline
CID 83002626
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
ethyl 4-amino-3-(3,4-dichlorophenoxy)benzoate
CID 82775766

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline?
The IUPAC name of 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline (CID 23451804) is 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline is CCSc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline?
The InChIKey is YDCFRRGOXNWHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c1-2-19-14-7-9(17)3-6-13(14)18-10-4-5-11(15)12(16)8-10/h3-8H,2,17H2,1H3.
What are the key properties of 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline?
4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline has a molecular weight of 314.24 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-3-ethylsulfanylaniline is sourced from PubChem (CID 23451804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).