4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline

C11H16ClNO2S2 — CID 79528650

IUPAC4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
SMILESCCS(=O)(=O)CCCSc1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNO2S2/c1-2-17(14,15)7-3-6-16-11-8-9(12)4-5-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyBYFDBFDUXZKESS-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.84
Rot. Bonds6

About 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline

4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline (PubChem CID 79528650) has the molecular formula C11H16ClNO2S2 and a molecular weight of 293.84 g/mol. Its IUPAC name is 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
PubChem CID79528650
Molecular FormulaC11H16ClNO2S2
Molecular Weight293.84 g/mol
Exact Mass293.03
IUPAC Name4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
SMILESCCS(=O)(=O)CCCSc1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNO2S2/c1-2-17(14,15)7-3-6-16-11-8-9(12)4-5-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyBYFDBFDUXZKESS-UHFFFAOYSA-N
XLogP2.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
CID 79142395
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
4-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline
CID 65093509
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633
5-(2-amino-5-chlorophenyl)sulfanylpentanehydrazide
CID 79527950
4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
CID 79525145
4-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81181219
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
5-chloro-2-nonylsulfanylaniline
CID 43129563

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline (CID 79528650) is 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline is CCS(=O)(=O)CCCSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline?
The InChIKey is BYFDBFDUXZKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S2/c1-2-17(14,15)7-3-6-16-11-8-9(12)4-5-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline?
4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline has a molecular weight of 293.84 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline is sourced from PubChem (CID 79528650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).