2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone

C13H24O2S — CID 114622416

IUPAC2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
SMILESCC(C)SCC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H24O2S/c1-9(2)16-8-11(14)10-7-12(3,4)15-13(10,5)6/h9-10H,7-8H2,1-6H3
InChIKeyYRMSWEFIBSJKJQ-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.29
Rot. Bonds4

About 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone

2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone (PubChem CID 114622416) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
PubChem CID114622416
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
SMILESCC(C)SCC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H24O2S/c1-9(2)16-8-11(14)10-7-12(3,4)15-13(10,5)6/h9-10H,7-8H2,1-6H3
InChIKeyYRMSWEFIBSJKJQ-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545
3-(ethylamino)-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 114624606
2-hydroxy-1-(2,2,5,5-tetramethyloxolan-3-yl)propan-1-one
CID 103451300
2,3-dimethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 115813931
2-(1-aminocyclobutyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114624678
2-hydroxy-3,3-dimethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 103456074
2-(2-methylphenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114622364
1-(2,2,5,5-tetramethyloxolan-3-yl)-2-thiophen-2-ylethanone
CID 114622374
2-(2-fluorophenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114622360
2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103447272
2-ethyl-2-methoxy-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 114622560
cyclopentyl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 114622352

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone?
The IUPAC name of 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone (CID 114622416) is 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone.
What is the SMILES notation for 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone?
The canonical SMILES for 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone is CC(C)SCC(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone?
The InChIKey is YRMSWEFIBSJKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-9(2)16-8-11(14)10-7-12(3,4)15-13(10,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone?
2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone has a molecular weight of 244.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone is sourced from PubChem (CID 114622416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).