1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one

C12H20O2S — CID 81451038

IUPAC1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one
SMILESCC1(C(=O)CCC2CCCO2)CCCS1
InChIInChI=1S/C12H20O2S/c1-12(7-3-9-15-12)11(13)6-5-10-4-2-8-14-10/h10H,2-9H2,1H3
InChIKeyAEVITTIJMVWFHS-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.80
Rot. Bonds4

About 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one

1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 81451038) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one
PubChem CID81451038
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one
SMILESCC1(C(=O)CCC2CCCO2)CCCS1
InChIInChI=1S/C12H20O2S/c1-12(7-3-9-15-12)11(13)6-5-10-4-2-8-14-10/h10H,2-9H2,1H3
InChIKeyAEVITTIJMVWFHS-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one (CID 81451038) is 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one is CC1(C(=O)CCC2CCCO2)CCCS1.
What is the InChIKey of 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is AEVITTIJMVWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(7-3-9-15-12)11(13)6-5-10-4-2-8-14-10/h10H,2-9H2,1H3.
What are the key properties of 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one?
1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 228.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiolan-2-yl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 81451038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).