3-(2-methoxyethyl)thian-4-one

C8H14O2S — CID 21276501

IUPAC3-(2-methoxyethyl)thian-4-one
SMILESCOCCC1CSCCC1=O
InChIInChI=1S/C8H14O2S/c1-10-4-2-7-6-11-5-3-8(7)9/h7H,2-6H2,1H3
InChIKeyZMXAJBIJKIWAPR-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.35
Rot. Bonds3

About 3-(2-methoxyethyl)thian-4-one

3-(2-methoxyethyl)thian-4-one (PubChem CID 21276501) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-(2-methoxyethyl)thian-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)thian-4-one
PubChem CID21276501
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-(2-methoxyethyl)thian-4-one
SMILESCOCCC1CSCCC1=O
InChIInChI=1S/C8H14O2S/c1-10-4-2-7-6-11-5-3-8(7)9/h7H,2-6H2,1H3
InChIKeyZMXAJBIJKIWAPR-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)thian-4-one?
The IUPAC name of 3-(2-methoxyethyl)thian-4-one (CID 21276501) is 3-(2-methoxyethyl)thian-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)thian-4-one?
The canonical SMILES for 3-(2-methoxyethyl)thian-4-one is COCCC1CSCCC1=O.
What is the InChIKey of 3-(2-methoxyethyl)thian-4-one?
The InChIKey is ZMXAJBIJKIWAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-4-2-7-6-11-5-3-8(7)9/h7H,2-6H2,1H3.
What are the key properties of 3-(2-methoxyethyl)thian-4-one?
3-(2-methoxyethyl)thian-4-one has a molecular weight of 174.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)thian-4-one is sourced from PubChem (CID 21276501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).