3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one

C15H27NO2S — CID 116558037

IUPAC3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
SMILESCC(C)(C)NCCC(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H27NO2S/c1-14(2,3)16-7-4-13(17)12-5-8-18-15(10-12)6-9-19-11-15/h12,16H,4-11H2,1-3H3
InChIKeyWXRNBHLOWNRZDE-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.64
Rot. Bonds4

About 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one

3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one (PubChem CID 116558037) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
PubChem CID116558037
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
SMILESCC(C)(C)NCCC(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H27NO2S/c1-14(2,3)16-7-4-13(17)12-5-8-18-15(10-12)6-9-19-11-15/h12,16H,4-11H2,1-3H3
InChIKeyWXRNBHLOWNRZDE-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 116571485
2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 116588928
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 115788253
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974
(2-methylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921070
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
(1-aminocyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116576726
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152
3-amino-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116564639

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one (CID 116558037) is 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one is CC(C)(C)NCCC(=O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one?
The InChIKey is WXRNBHLOWNRZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-14(2,3)16-7-4-13(17)12-5-8-18-15(10-12)6-9-19-11-15/h12,16H,4-11H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one?
3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one has a molecular weight of 285.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one is sourced from PubChem (CID 116558037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).