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

C15H21NO3S — CID 79830622

IUPAC4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCC1COC2(CCCC2)O1
InChIInChI=1S/C15H21NO3S/c1-17-13-8-11(16)4-5-14(13)20-10-12-9-18-15(19-12)6-2-3-7-15/h4-5,8,12H,2-3,6-7,9-10,16H2,1H3
InChIKeyYVFHPIMZHLOVOU-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.06
Rot. Bonds4

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

4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline (PubChem CID 79830622) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline
PubChem CID79830622
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCC1COC2(CCCC2)O1
InChIInChI=1S/C15H21NO3S/c1-17-13-8-11(16)4-5-14(13)20-10-12-9-18-15(19-12)6-2-3-7-15/h4-5,8,12H,2-3,6-7,9-10,16H2,1H3
InChIKeyYVFHPIMZHLOVOU-UHFFFAOYSA-N
XLogP3.06
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-methoxyaniline?
The IUPAC name of 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline (CID 79830622) is 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline?
The canonical SMILES for 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline is COc1cc(N)ccc1SCC1COC2(CCCC2)O1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline?
The InChIKey is YVFHPIMZHLOVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-17-13-8-11(16)4-5-14(13)20-10-12-9-18-15(19-12)6-2-3-7-15/h4-5,8,12H,2-3,6-7,9-10,16H2,1H3.
What are the key properties of 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline?
4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline has a molecular weight of 295.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline is sourced from PubChem (CID 79830622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).