2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline

C13H20ClNO2S — CID 81092982

IUPAC2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
SMILESCCOC(CCSc1ccc(N)c(Cl)c1)OCC
InChIInChI=1S/C13H20ClNO2S/c1-3-16-13(17-4-2)7-8-18-10-5-6-12(15)11(14)9-10/h5-6,9,13H,3-4,7-8,15H2,1-2H3
InChIKeyUIHSTKDRDLTALF-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.80
Rot. Bonds8

About 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline

2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline (PubChem CID 81092982) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
PubChem CID81092982
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
SMILESCCOC(CCSc1ccc(N)c(Cl)c1)OCC
InChIInChI=1S/C13H20ClNO2S/c1-3-16-13(17-4-2)7-8-18-10-5-6-12(15)11(14)9-10/h5-6,9,13H,3-4,7-8,15H2,1-2H3
InChIKeyUIHSTKDRDLTALF-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline?
The IUPAC name of 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline (CID 81092982) is 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline?
The canonical SMILES for 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline is CCOC(CCSc1ccc(N)c(Cl)c1)OCC.
What is the InChIKey of 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline?
The InChIKey is UIHSTKDRDLTALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-16-13(17-4-2)7-8-18-10-5-6-12(15)11(14)9-10/h5-6,9,13H,3-4,7-8,15H2,1-2H3.
What are the key properties of 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline?
2-chloro-4-(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 2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline is sourced from PubChem (CID 81092982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).