1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone

C12H20O2S — CID 83138031

IUPAC1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone
SMILESCC1CCOC1C(=O)CC1CCSCC1
InChIInChI=1S/C12H20O2S/c1-9-2-5-14-12(9)11(13)8-10-3-6-15-7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyPCIVLUPXISKKLB-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.51
Rot. Bonds3

About 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone

1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone (PubChem CID 83138031) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone
PubChem CID83138031
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone
SMILESCC1CCOC1C(=O)CC1CCSCC1
InChIInChI=1S/C12H20O2S/c1-9-2-5-14-12(9)11(13)8-10-3-6-15-7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyPCIVLUPXISKKLB-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone (CID 83138031) is 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone is CC1CCOC1C(=O)CC1CCSCC1.
What is the InChIKey of 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone?
The InChIKey is PCIVLUPXISKKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9-2-5-14-12(9)11(13)8-10-3-6-15-7-4-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone?
1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone has a molecular weight of 228.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxolan-2-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83138031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).