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

C16H23NO3S — CID 79902891

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(SC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C16H23NO3S/c1-18-12-2-3-14(17)15(10-12)21-13-4-7-20-16(11-13)5-8-19-9-6-16/h2-3,10,13H,4-9,11,17H2,1H3
InChIKeyKOWIHFNBDUFMPX-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.10
Rot. Bonds3

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

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline (PubChem CID 79902891) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
PubChem CID79902891
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(SC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C16H23NO3S/c1-18-12-2-3-14(17)15(10-12)21-13-4-7-20-16(11-13)5-8-19-9-6-16/h2-3,10,13H,4-9,11,17H2,1H3
InChIKeyKOWIHFNBDUFMPX-UHFFFAOYSA-N
XLogP3.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(oxan-4-ylsulfanyl)aniline
CID 79518481
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
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
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methoxyaniline
CID 79904832
4-methoxy-2-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 102702521
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline (CID 79902891) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline is COc1ccc(N)c(SC2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline?
The InChIKey is KOWIHFNBDUFMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-18-12-2-3-14(17)15(10-12)21-13-4-7-20-16(11-13)5-8-19-9-6-16/h2-3,10,13H,4-9,11,17H2,1H3.
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline?
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline has a molecular weight of 309.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline is sourced from PubChem (CID 79902891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).