3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline

C13H20ClNO2S — CID 81094394

IUPAC3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline
SMILESCCOC(CCSc1c(N)cccc1Cl)OCC
InChIInChI=1S/C13H20ClNO2S/c1-3-16-12(17-4-2)8-9-18-13-10(14)6-5-7-11(13)15/h5-7,12H,3-4,8-9,15H2,1-2H3
InChIKeyUHSPWZHTIDGITO-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.80
Rot. Bonds8

About 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline

3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline (PubChem CID 81094394) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline
PubChem CID81094394
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline
SMILESCCOC(CCSc1c(N)cccc1Cl)OCC
InChIInChI=1S/C13H20ClNO2S/c1-3-16-12(17-4-2)8-9-18-13-10(14)6-5-7-11(13)15/h5-7,12H,3-4,8-9,15H2,1-2H3
InChIKeyUHSPWZHTIDGITO-UHFFFAOYSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline (CID 81094394) is 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline is CCOC(CCSc1c(N)cccc1Cl)OCC.
What is the InChIKey of 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline?
The InChIKey is UHSPWZHTIDGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-16-12(17-4-2)8-9-18-13-10(14)6-5-7-11(13)15/h5-7,12H,3-4,8-9,15H2,1-2H3.
What are the key properties of 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline?
3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline has a molecular weight of 289.83 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline is sourced from PubChem (CID 81094394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).