8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

C19H33N3O2S — CID 67166399

IUPAC8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C19H33N3O2S/c1-6-10-22-17(24)15(7-13-25-5)20-19(22)8-11-21(12-9-19)16(23)14-18(2,3)4/h6,15,20H,1,7-14H2,2-5H3
InChIKeySPJORDFTWIDBPC-UHFFFAOYSA-N
MW367.56 g/mol
LogP2.48
Rot. Bonds6

About 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67166399) has the molecular formula C19H33N3O2S and a molecular weight of 367.56 g/mol. Its IUPAC name is 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67166399
Molecular FormulaC19H33N3O2S
Molecular Weight367.56 g/mol
Exact Mass367.23
IUPAC Name8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C19H33N3O2S/c1-6-10-22-17(24)15(7-13-25-5)20-19(22)8-11-21(12-9-19)16(23)14-18(2,3)4/h6,15,20H,1,7-14H2,2-5H3
InChIKeySPJORDFTWIDBPC-UHFFFAOYSA-N
XLogP2.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 67166399) is 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCN1C(=O)C(CCSC)NC12CCN(C(=O)CC(C)(C)C)CC2.
What is the InChIKey of 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is SPJORDFTWIDBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S/c1-6-10-22-17(24)15(7-13-25-5)20-19(22)8-11-21(12-9-19)16(23)14-18(2,3)4/h6,15,20H,1,7-14H2,2-5H3.
What are the key properties of 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 367.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethylbutanoyl)-2-(2-methylsulfanylethyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67166399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).