2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline

C15H21NOS — CID 79906014

IUPAC2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
SMILESCc1c(N)cccc1SC1CCOC2(CCC2)C1
InChIInChI=1S/C15H21NOS/c1-11-13(16)4-2-5-14(11)18-12-6-9-17-15(10-12)7-3-8-15/h2,4-5,12H,3,6-10,16H2,1H3
InChIKeyPWMZTKATLAQJAH-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.77
Rot. Bonds2

About 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline

2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline (PubChem CID 79906014) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
PubChem CID79906014
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
SMILESCc1c(N)cccc1SC1CCOC2(CCC2)C1
InChIInChI=1S/C15H21NOS/c1-11-13(16)4-2-5-14(11)18-12-6-9-17-15(10-12)7-3-8-15/h2,4-5,12H,3,6-10,16H2,1H3
InChIKeyPWMZTKATLAQJAH-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.77
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-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
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
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192550
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79906727
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
CID 79906991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
The IUPAC name of 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline (CID 79906014) is 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline.
What is the SMILES notation for 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
The canonical SMILES for 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline is Cc1c(N)cccc1SC1CCOC2(CCC2)C1.
What is the InChIKey of 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
The InChIKey is PWMZTKATLAQJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-13(16)4-2-5-14(11)18-12-6-9-17-15(10-12)7-3-8-15/h2,4-5,12H,3,6-10,16H2,1H3.
What are the key properties of 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline?
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline has a molecular weight of 263.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline is sourced from PubChem (CID 79906014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).