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

C14H19NOS — CID 79906285

IUPAC2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
SMILESNc1ccccc1SC1CCOC2(CCC2)C1
InChIInChI=1S/C14H19NOS/c15-12-4-1-2-5-13(12)17-11-6-9-16-14(10-11)7-3-8-14/h1-2,4-5,11H,3,6-10,15H2
InChIKeyMQOHISPKCOSHTG-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.46
Rot. Bonds2

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

2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline (PubChem CID 79906285) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
PubChem CID79906285
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
SMILESNc1ccccc1SC1CCOC2(CCC2)C1
InChIInChI=1S/C14H19NOS/c15-12-4-1-2-5-13(12)17-11-6-9-16-14(10-11)7-3-8-14/h1-2,4-5,11H,3,6-10,15H2
InChIKeyMQOHISPKCOSHTG-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)pyridine-3-carboxylic acid
CID 79905271

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
The IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline (CID 79906285) is 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline.
What is the SMILES notation for 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
The canonical SMILES for 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline is Nc1ccccc1SC1CCOC2(CCC2)C1.
What is the InChIKey of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
The InChIKey is MQOHISPKCOSHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c15-12-4-1-2-5-13(12)17-11-6-9-16-14(10-11)7-3-8-14/h1-2,4-5,11H,3,6-10,15H2.
What are the key properties of 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline has a molecular weight of 249.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline is sourced from PubChem (CID 79906285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).