1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone

C14H26N2O2S — CID 155402050

IUPAC1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCSCCCN1CCOC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C14H26N2O2S/c1-13(17)16-7-4-14(5-8-16)12-15(9-10-18-14)6-3-11-19-2/h3-12H2,1-2H3
InChIKeyHPRMQQKDKFPNON-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.45
Rot. Bonds4

About 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone

1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 155402050) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID155402050
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCSCCCN1CCOC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C14H26N2O2S/c1-13(17)16-7-4-14(5-8-16)12-15(9-10-18-14)6-3-11-19-2/h3-12H2,1-2H3
InChIKeyHPRMQQKDKFPNON-UHFFFAOYSA-N
XLogP1.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 155402050) is 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone is CSCCCN1CCOC2(CCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is HPRMQQKDKFPNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-13(17)16-7-4-14(5-8-16)12-15(9-10-18-14)6-3-11-19-2/h3-12H2,1-2H3.
What are the key properties of 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 286.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylsulfanylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 155402050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).