thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone

C13H22O2S — CID 80594610

IUPACthian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)C2CCCCS2)C1C
InChIInChI=1S/C13H22O2S/c1-8-9(2)15-10(3)12(8)13(14)11-6-4-5-7-16-11/h8-12H,4-7H2,1-3H3
InChIKeyUXZLVZADPYBMKL-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.90
Rot. Bonds2

About thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone

thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone (PubChem CID 80594610) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone.

Molecular Properties

Compound Namethian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone
PubChem CID80594610
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Namethian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)C2CCCCS2)C1C
InChIInChI=1S/C13H22O2S/c1-8-9(2)15-10(3)12(8)13(14)11-6-4-5-7-16-11/h8-12H,4-7H2,1-3H3
InChIKeyUXZLVZADPYBMKL-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone?
The IUPAC name of thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone (CID 80594610) is thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone.
What is the SMILES notation for thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone?
The canonical SMILES for thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone is CC1OC(C)C(C(=O)C2CCCCS2)C1C.
What is the InChIKey of thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone?
The InChIKey is UXZLVZADPYBMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-8-9(2)15-10(3)12(8)13(14)11-6-4-5-7-16-11/h8-12H,4-7H2,1-3H3.
What are the key properties of thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone?
thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone has a molecular weight of 242.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thian-2-yl-(2,4,5-trimethyloxolan-3-yl)methanone is sourced from PubChem (CID 80594610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).