1-propan-2-yloxy-3-(thian-4-yl)propan-2-one

C11H20O2S — CID 105117159

IUPAC1-propan-2-yloxy-3-(thian-4-yl)propan-2-one
SMILESCC(C)OCC(=O)CC1CCSCC1
InChIInChI=1S/C11H20O2S/c1-9(2)13-8-11(12)7-10-3-5-14-6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyDVFOKWHUZGGRBA-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.51
Rot. Bonds5

About 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one

1-propan-2-yloxy-3-(thian-4-yl)propan-2-one (PubChem CID 105117159) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-propan-2-yloxy-3-(thian-4-yl)propan-2-one
PubChem CID105117159
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-propan-2-yloxy-3-(thian-4-yl)propan-2-one
SMILESCC(C)OCC(=O)CC1CCSCC1
InChIInChI=1S/C11H20O2S/c1-9(2)13-8-11(12)7-10-3-5-14-6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyDVFOKWHUZGGRBA-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
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-propan-2-yloxy-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one (CID 105117159) is 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one is CC(C)OCC(=O)CC1CCSCC1.
What is the InChIKey of 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one?
The InChIKey is DVFOKWHUZGGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-9(2)13-8-11(12)7-10-3-5-14-6-4-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one?
1-propan-2-yloxy-3-(thian-4-yl)propan-2-one has a molecular weight of 216.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxy-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105117159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).