2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one

C13H23NO2S — CID 116584069

IUPAC2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
SMILESCCC(N)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23NO2S/c1-2-11(14)12(15)10-3-6-16-13(9-10)4-7-17-8-5-13/h10-11H,2-9,14H2,1H3
InChIKeyPNMYXKCFAAIRDK-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.99
Rot. Bonds3

About 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one

2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one (PubChem CID 116584069) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
PubChem CID116584069
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
SMILESCCC(N)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23NO2S/c1-2-11(14)12(15)10-3-6-16-13(9-10)4-7-17-8-5-13/h10-11H,2-9,14H2,1H3
InChIKeyPNMYXKCFAAIRDK-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 116594117
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
CID 114247062
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
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
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one
CID 115788081
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)pent-4-yn-1-one
CID 116606560
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The IUPAC name of 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one (CID 116584069) is 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one.
What is the SMILES notation for 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The canonical SMILES for 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one is CCC(N)C(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The InChIKey is PNMYXKCFAAIRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-2-11(14)12(15)10-3-6-16-13(9-10)4-7-17-8-5-13/h10-11H,2-9,14H2,1H3.
What are the key properties of 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one has a molecular weight of 257.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one is sourced from PubChem (CID 116584069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).