2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one

C14H24O3S — CID 103455117

IUPAC2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
SMILESCC(C)C(O)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O3S/c1-10(2)12(15)13(16)11-3-6-17-14(9-11)4-7-18-8-5-14/h10-12,15H,3-9H2,1-2H3
InChIKeyMIZPFYPEWYAIQF-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.26
Rot. Bonds3

About 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one

2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one (PubChem CID 103455117) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
PubChem CID103455117
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
SMILESCC(C)C(O)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O3S/c1-10(2)12(15)13(16)11-3-6-17-14(9-11)4-7-18-8-5-14/h10-12,15H,3-9H2,1-2H3
InChIKeyMIZPFYPEWYAIQF-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
CID 114247062
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 116594117
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
2-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 103451398
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
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The IUPAC name of 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one (CID 103455117) is 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one is CC(C)C(O)C(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The InChIKey is MIZPFYPEWYAIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-10(2)12(15)13(16)11-3-6-17-14(9-11)4-7-18-8-5-14/h10-12,15H,3-9H2,1-2H3.
What are the key properties of 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one has a molecular weight of 272.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one is sourced from PubChem (CID 103455117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).