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

C10H18O2S — CID 105114769

IUPAC1-ethoxy-3-(thian-4-yl)propan-2-one
SMILESCCOCC(=O)CC1CCSCC1
InChIInChI=1S/C10H18O2S/c1-2-12-8-10(11)7-9-3-5-13-6-4-9/h9H,2-8H2,1H3
InChIKeyVLJUJJKIBXFTAA-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.13
Rot. Bonds5

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

1-ethoxy-3-(thian-4-yl)propan-2-one (PubChem CID 105114769) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-ethoxy-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-ethoxy-3-(thian-4-yl)propan-2-one
PubChem CID105114769
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-ethoxy-3-(thian-4-yl)propan-2-one
SMILESCCOCC(=O)CC1CCSCC1
InChIInChI=1S/C10H18O2S/c1-2-12-8-10(11)7-9-3-5-13-6-4-9/h9H,2-8H2,1H3
InChIKeyVLJUJJKIBXFTAA-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-ethoxy-3-(thian-4-yl)propan-2-one (CID 105114769) is 1-ethoxy-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-ethoxy-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-ethoxy-3-(thian-4-yl)propan-2-one is CCOCC(=O)CC1CCSCC1.
What is the InChIKey of 1-ethoxy-3-(thian-4-yl)propan-2-one?
The InChIKey is VLJUJJKIBXFTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-12-8-10(11)7-9-3-5-13-6-4-9/h9H,2-8H2,1H3.
What are the key properties of 1-ethoxy-3-(thian-4-yl)propan-2-one?
1-ethoxy-3-(thian-4-yl)propan-2-one has a molecular weight of 202.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105114769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).