5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline

C16H23NOS — CID 79905416

IUPAC5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
SMILESCc1ccc(SC2CCOC3(CCCC3)C2)c(N)c1
InChIInChI=1S/C16H23NOS/c1-12-4-5-15(14(17)10-12)19-13-6-9-18-16(11-13)7-2-3-8-16/h4-5,10,13H,2-3,6-9,11,17H2,1H3
InChIKeyINATXGIGEMLEOC-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.16
Rot. Bonds2

About 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline

5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline (PubChem CID 79905416) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
PubChem CID79905416
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
SMILESCc1ccc(SC2CCOC3(CCCC3)C2)c(N)c1
InChIInChI=1S/C16H23NOS/c1-12-4-5-15(14(17)10-12)19-13-6-9-18-16(11-13)7-2-3-8-16/h4-5,10,13H,2-3,6-9,11,17H2,1H3
InChIKeyINATXGIGEMLEOC-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.16
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-(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-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
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
5-methyl-2-(4-methylcyclohexyl)sulfanylaniline
CID 64749109
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
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
(2,5-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016729
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline?
The IUPAC name of 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline (CID 79905416) is 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline.
What is the SMILES notation for 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline?
The canonical SMILES for 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline is Cc1ccc(SC2CCOC3(CCCC3)C2)c(N)c1.
What is the InChIKey of 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline?
The InChIKey is INATXGIGEMLEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-4-5-15(14(17)10-12)19-13-6-9-18-16(11-13)7-2-3-8-16/h4-5,10,13H,2-3,6-9,11,17H2,1H3.
What are the key properties of 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline?
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline has a molecular weight of 277.43 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline is sourced from PubChem (CID 79905416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).