1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one

C7H12O2S — CID 15304205

IUPAC1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one
SMILESCCC(=O)C1(C)OCCS1
InChIInChI=1S/C7H12O2S/c1-3-6(8)7(2)9-4-5-10-7/h3-5H2,1-2H3
InChIKeyDMGQFVVIKIXVNN-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.45
Rot. Bonds2

About 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one

1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one (PubChem CID 15304205) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one
PubChem CID15304205
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one
SMILESCCC(=O)C1(C)OCCS1
InChIInChI=1S/C7H12O2S/c1-3-6(8)7(2)9-4-5-10-7/h3-5H2,1-2H3
InChIKeyDMGQFVVIKIXVNN-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
CID 526189
1,3-Oxathiolane, 2-acetyl-2-methyl-
CID 538803
2-Methoxythiolan-3-one
CID 12622841
2-Ethylsulfanyl-2-methoxypentan-3-one
CID 11182946
1-Butoxy-1-butylsulfanyl-2-propanone
CID 12170448
1-(1,3-Oxathiolan-2-yl)ethan-1-one
CID 12622844
2-Methyl-2-formyl-1,3-oxathiolane
CID 15537161
2-Ethoxy-4-thiolanone
CID 129811406
2-Ethoxy-2-methyl-4-thiolanone
CID 129812450
1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]ethanone
CID 134936972
1-(1,3-Dithiolan-2-yl)-1-methoxypropan-2-one
CID 134985995
3-Methoxythiolan-2-one
CID 13351256

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one?
The IUPAC name of 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one (CID 15304205) is 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one?
The canonical SMILES for 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one is CCC(=O)C1(C)OCCS1.
What is the InChIKey of 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one?
The InChIKey is DMGQFVVIKIXVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-6(8)7(2)9-4-5-10-7/h3-5H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one?
1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one has a molecular weight of 160.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-oxathiolan-2-yl)propan-1-one is sourced from PubChem (CID 15304205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).