4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline

C17H25NOS — CID 79906154

IUPAC4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
SMILESCc1ccc(N)c(SC2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C17H25NOS/c1-13-5-6-15(18)16(11-13)20-14-7-10-19-17(12-14)8-3-2-4-9-17/h5-6,11,14H,2-4,7-10,12,18H2,1H3
InChIKeyVFVJNYVNUCDSPC-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.55
Rot. Bonds2

About 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline

4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline (PubChem CID 79906154) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
PubChem CID79906154
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
SMILESCc1ccc(N)c(SC2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C17H25NOS/c1-13-5-6-15(18)16(11-13)20-14-7-10-19-17(12-14)8-3-2-4-9-17/h5-6,11,14H,2-4,7-10,12,18H2,1H3
InChIKeyVFVJNYVNUCDSPC-UHFFFAOYSA-N
XLogP4.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.55
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

5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
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
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
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906440
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The IUPAC name of 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline (CID 79906154) is 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The canonical SMILES for 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline is Cc1ccc(N)c(SC2CCOC3(CCCCC3)C2)c1.
What is the InChIKey of 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The InChIKey is VFVJNYVNUCDSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-13-5-6-15(18)16(11-13)20-14-7-10-19-17(12-14)8-3-2-4-9-17/h5-6,11,14H,2-4,7-10,12,18H2,1H3.
What are the key properties of 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline has a molecular weight of 291.46 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline is sourced from PubChem (CID 79906154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).