2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone

C15H27NO2S — CID 116588928

IUPAC2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
SMILESCC(C)(C)NCC(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H27NO2S/c1-14(2,3)16-11-13(17)12-4-7-18-15(10-12)5-8-19-9-6-15/h12,16H,4-11H2,1-3H3
InChIKeyLBHWRWCKKCJHOK-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.64
Rot. Bonds3

About 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone

2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone (PubChem CID 116588928) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
PubChem CID116588928
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
SMILESCC(C)(C)NCC(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H27NO2S/c1-14(2,3)16-11-13(17)12-4-7-18-15(10-12)5-8-19-9-6-15/h12,16H,4-11H2,1-3H3
InChIKeyLBHWRWCKKCJHOK-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116558037
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
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
2-cyclopentyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 115788317
4-amino-4-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 116571485
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 79909160
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The IUPAC name of 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone (CID 116588928) is 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone is CC(C)(C)NCC(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The InChIKey is LBHWRWCKKCJHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-14(2,3)16-11-13(17)12-4-7-18-15(10-12)5-8-19-9-6-15/h12,16H,4-11H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone has a molecular weight of 285.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone is sourced from PubChem (CID 116588928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).