9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

C17H30N2OS — CID 72939168

IUPAC9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(CCC(C)SC)CC2
InChIInChI=1S/C17H30N2OS/c1-4-10-19-14-17(7-5-16(19)20)8-12-18(13-9-17)11-6-15(2)21-3/h4,15H,1,5-14H2,2-3H3
InChIKeyOIXQGGJLWBJSFQ-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.02
Rot. Bonds6

About 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72939168) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72939168
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(CCC(C)SC)CC2
InChIInChI=1S/C17H30N2OS/c1-4-10-19-14-17(7-5-16(19)20)8-12-18(13-9-17)11-6-15(2)21-3/h4,15H,1,5-14H2,2-3H3
InChIKeyOIXQGGJLWBJSFQ-UHFFFAOYSA-N
XLogP3.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethyl)-9-[(3S)-3-methylsulfanylbutyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97143626
9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70720382
9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72890711
N-[(2R)-butan-2-yl]-3-oxo-2-prop-2-enyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97121210
9-[3-(4-fluorophenoxy)propyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70771163
2-(3-oxo-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-9-yl)-N-(1-phenylethyl)acetamide
CID 70734421
9-[(2S)-3-[ethyl(methyl)amino]-2-methylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97112399
9-[(3R)-4-amino-3-hydroxybutanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97113768
9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70753366
3-ethyl-8-(3-methylsulfanylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707730
2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70712410
9-[[(6R)-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl]methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97135756

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72939168) is 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(CCC(C)SC)CC2.
What is the InChIKey of 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is OIXQGGJLWBJSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-4-10-19-14-17(7-5-16(19)20)8-12-18(13-9-17)11-6-15(2)21-3/h4,15H,1,5-14H2,2-3H3.
What are the key properties of 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 310.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72939168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).