4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one

C15H26O2S — CID 79913472

IUPAC4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
SMILESCC(C)CCC(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26O2S/c1-12(2)3-4-14(16)13-5-8-17-15(11-13)6-9-18-10-7-15/h12-13H,3-11H2,1-2H3
InChIKeyCXZRXKIBKGZJCO-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.68
Rot. Bonds4

About 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one

4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one (PubChem CID 79913472) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
PubChem CID79913472
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
SMILESCC(C)CCC(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26O2S/c1-12(2)3-4-14(16)13-5-8-17-15(11-13)6-9-18-10-7-15/h12-13H,3-11H2,1-2H3
InChIKeyCXZRXKIBKGZJCO-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-1-one
CID 79913667
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 115788253
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
CID 114247062
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
2-cyclopentyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 115788317
2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 116588928
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
4-amino-4-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 116571485
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one?
The IUPAC name of 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one (CID 79913472) is 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one.
What is the SMILES notation for 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one?
The canonical SMILES for 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one is CC(C)CCC(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one?
The InChIKey is CXZRXKIBKGZJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-12(2)3-4-14(16)13-5-8-17-15(11-13)6-9-18-10-7-15/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one?
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one has a molecular weight of 270.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one is sourced from PubChem (CID 79913472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).