5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline

C14H18ClNO2S — CID 81174592

IUPAC5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C14H18ClNO2S/c15-10-2-3-13(12(16)8-10)19(17)11-4-7-18-14(9-11)5-1-6-14/h2-3,8,11H,1,4-7,9,16H2
InChIKeyMOPLNGBZXUKIMJ-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.13
Rot. Bonds2

About 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline

5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline (PubChem CID 81174592) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
PubChem CID81174592
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C14H18ClNO2S/c15-10-2-3-13(12(16)8-10)19(17)11-4-7-18-14(9-11)5-1-6-14/h2-3,8,11H,1,4-7,9,16H2
InChIKeyMOPLNGBZXUKIMJ-UHFFFAOYSA-N
XLogP3.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)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

4-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)pyridin-3-amine
CID 79911140
4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81193131
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
CID 81192876
4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81201989
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
CID 81183255
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
4-chloro-2-cycloheptylsulfinylaniline
CID 82935541
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)pyridin-3-amine
CID 79911392
N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79897553

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline?
The IUPAC name of 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline (CID 81174592) is 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline.
What is the SMILES notation for 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline?
The canonical SMILES for 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline is Nc1cc(Cl)ccc1S(=O)C1CCOC2(CCC2)C1.
What is the InChIKey of 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline?
The InChIKey is MOPLNGBZXUKIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-10-2-3-13(12(16)8-10)19(17)11-4-7-18-14(9-11)5-1-6-14/h2-3,8,11H,1,4-7,9,16H2.
What are the key properties of 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline?
5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline has a molecular weight of 299.82 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline is sourced from PubChem (CID 81174592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).