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

C14H19NO2S — CID 43299009

IUPAC4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2COC3(CCCC3)O2)cc1
InChIInChI=1S/C14H19NO2S/c15-11-3-5-13(6-4-11)18-10-12-9-16-14(17-12)7-1-2-8-14/h3-6,12H,1-2,7-10,15H2
InChIKeyCOTZYMFNMNMUGX-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.05
Rot. Bonds3

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

4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline (PubChem CID 43299009) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
PubChem CID43299009
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2COC3(CCCC3)O2)cc1
InChIInChI=1S/C14H19NO2S/c15-11-3-5-13(6-4-11)18-10-12-9-16-14(17-12)7-1-2-8-14/h3-6,12H,1-2,7-10,15H2
InChIKeyCOTZYMFNMNMUGX-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline (CID 43299009) is 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline is Nc1ccc(SCC2COC3(CCCC3)O2)cc1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
The InChIKey is COTZYMFNMNMUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c15-11-3-5-13(6-4-11)18-10-12-9-16-14(17-12)7-1-2-8-14/h3-6,12H,1-2,7-10,15H2.
What are the key properties of 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline?
4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline has a molecular weight of 265.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43299009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).