4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline

C14H18ClNO2S — CID 79133282

IUPAC4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(Cl)c(SCC2COC3(CCCC3)O2)c1
InChIInChI=1S/C14H18ClNO2S/c15-12-4-3-10(16)7-13(12)19-9-11-8-17-14(18-11)5-1-2-6-14/h3-4,7,11H,1-2,5-6,8-9,16H2
InChIKeyXFUXPSIBADJTHN-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.70
Rot. Bonds3

About 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline

4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline (PubChem CID 79133282) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
PubChem CID79133282
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(Cl)c(SCC2COC3(CCCC3)O2)c1
InChIInChI=1S/C14H18ClNO2S/c15-12-4-3-10(16)7-13(12)19-9-11-8-17-14(18-11)5-1-2-6-14/h3-4,7,11H,1-2,5-6,8-9,16H2
InChIKeyXFUXPSIBADJTHN-UHFFFAOYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)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 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
The IUPAC name of 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline (CID 79133282) is 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline is Nc1ccc(Cl)c(SCC2COC3(CCCC3)O2)c1.
What is the InChIKey of 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
The InChIKey is XFUXPSIBADJTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-12-4-3-10(16)7-13(12)19-9-11-8-17-14(18-11)5-1-2-6-14/h3-4,7,11H,1-2,5-6,8-9,16H2.
What are the key properties of 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline has a molecular weight of 299.82 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79133282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).