2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline

C16H23NO2S — CID 79906435

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
SMILESCc1ccc(SC2CCOC3(CCOCC3)C2)c(N)c1
InChIInChI=1S/C16H23NO2S/c1-12-2-3-15(14(17)10-12)20-13-4-7-19-16(11-13)5-8-18-9-6-16/h2-3,10,13H,4-9,11,17H2,1H3
InChIKeyCUXQOFDPLQKDDV-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.40
Rot. Bonds2

About 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline (PubChem CID 79906435) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
PubChem CID79906435
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
SMILESCc1ccc(SC2CCOC3(CCOCC3)C2)c(N)c1
InChIInChI=1S/C16H23NO2S/c1-12-2-3-15(14(17)10-12)20-13-4-7-19-16(11-13)5-8-18-9-6-16/h2-3,10,13H,4-9,11,17H2,1H3
InChIKeyCUXQOFDPLQKDDV-UHFFFAOYSA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
CID 79905350
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methyl-1,3-thiazol-2-amine
CID 79905703
6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
5-methyl-2-(4-methylcyclohexyl)sulfanylaniline
CID 64749109
3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline (CID 79906435) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline is Cc1ccc(SC2CCOC3(CCOCC3)C2)c(N)c1.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline?
The InChIKey is CUXQOFDPLQKDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-2-3-15(14(17)10-12)20-13-4-7-19-16(11-13)5-8-18-9-6-16/h2-3,10,13H,4-9,11,17H2,1H3.
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline?
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline has a molecular weight of 293.43 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline is sourced from PubChem (CID 79906435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).