ethyl 2-(thian-4-yl)acetate

C9H16O2S — CID 11148165

IUPACethyl 2-(thian-4-yl)acetate
SMILESCCOC(=O)CC1CCSCC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h8H,2-7H2,1H3
InChIKeyWGKQUBVOAJZQCS-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-(thian-4-yl)acetate

ethyl 2-(thian-4-yl)acetate (PubChem CID 11148165) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is ethyl 2-(thian-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(thian-4-yl)acetate
PubChem CID11148165
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nameethyl 2-(thian-4-yl)acetate
SMILESCCOC(=O)CC1CCSCC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h8H,2-7H2,1H3
InChIKeyWGKQUBVOAJZQCS-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thian-4-yl)acetate?
The IUPAC name of ethyl 2-(thian-4-yl)acetate (CID 11148165) is ethyl 2-(thian-4-yl)acetate.
What is the SMILES notation for ethyl 2-(thian-4-yl)acetate?
The canonical SMILES for ethyl 2-(thian-4-yl)acetate is CCOC(=O)CC1CCSCC1.
What is the InChIKey of ethyl 2-(thian-4-yl)acetate?
The InChIKey is WGKQUBVOAJZQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(thian-4-yl)acetate?
ethyl 2-(thian-4-yl)acetate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thian-4-yl)acetate is sourced from PubChem (CID 11148165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).