4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline

C17H25NO2S — CID 81193131

IUPAC4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
SMILESCc1ccc(N)cc1S(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H25NO2S/c1-13-5-6-14(18)11-16(13)21(19)15-7-10-20-17(12-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12,18H2,1H3
InChIKeyLAHXVQMHTSPULN-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.57
Rot. Bonds2

About 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline

4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline (PubChem CID 81193131) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
PubChem CID81193131
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
SMILESCc1ccc(N)cc1S(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H25NO2S/c1-13-5-6-14(18)11-16(13)21(19)15-7-10-20-17(12-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12,18H2,1H3
InChIKeyLAHXVQMHTSPULN-UHFFFAOYSA-N
XLogP3.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.57
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

4-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)pyridin-3-amine
CID 79911140
5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
CID 81174592
4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81201989
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
CID 81192876
4-methyl-3-(3-methylsulfonylcyclohexyl)sulfinylaniline
CID 81190099
6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate
CID 79909247
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81180805
2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
CID 81183255
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline?
The IUPAC name of 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline (CID 81193131) is 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline.
What is the SMILES notation for 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline?
The canonical SMILES for 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline is Cc1ccc(N)cc1S(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline?
The InChIKey is LAHXVQMHTSPULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-5-6-14(18)11-16(13)21(19)15-7-10-20-17(12-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12,18H2,1H3.
What are the key properties of 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline?
4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline has a molecular weight of 307.46 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline is sourced from PubChem (CID 81193131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).