ethyl 2-(4-hydroxythian-4-yl)acetate

C9H16O3S — CID 62395586

IUPACethyl 2-(4-hydroxythian-4-yl)acetate
SMILESCCOC(=O)CC1(O)CCSCC1
InChIInChI=1S/C9H16O3S/c1-2-12-8(10)7-9(11)3-5-13-6-4-9/h11H,2-7H2,1H3
InChIKeyZMKQJHJVKDUNGV-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.20
Rot. Bonds3

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

ethyl 2-(4-hydroxythian-4-yl)acetate (PubChem CID 62395586) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 2-(4-hydroxythian-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxythian-4-yl)acetate
PubChem CID62395586
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 2-(4-hydroxythian-4-yl)acetate
SMILESCCOC(=O)CC1(O)CCSCC1
InChIInChI=1S/C9H16O3S/c1-2-12-8(10)7-9(11)3-5-13-6-4-9/h11H,2-7H2,1H3
InChIKeyZMKQJHJVKDUNGV-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((Tert-butoxy)carbonyl)thiane-4-carboxylic acid
CID 126817037
Ethyl 3-hydroxy-3-methyl-tetrahydrothiophene-2-carboxylate
CID 379625
Ethyl 2,2-difluoro-2-(4-hydroxythian-4-yl)acetate
CID 62397187
Ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
CID 62873496
Ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate
CID 79366098
Ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate
CID 79366381
Ethyl 2-fluoro-2-(3-hydroxythian-3-yl)acetate
CID 79367005
Ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 79367021
Ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
CID 79947661
Ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
CID 79951279
Ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
CID 79952367
Ethyl 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetate
CID 79955369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxythian-4-yl)acetate?
The IUPAC name of ethyl 2-(4-hydroxythian-4-yl)acetate (CID 62395586) is ethyl 2-(4-hydroxythian-4-yl)acetate.
What is the SMILES notation for ethyl 2-(4-hydroxythian-4-yl)acetate?
The canonical SMILES for ethyl 2-(4-hydroxythian-4-yl)acetate is CCOC(=O)CC1(O)CCSCC1.
What is the InChIKey of ethyl 2-(4-hydroxythian-4-yl)acetate?
The InChIKey is ZMKQJHJVKDUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-12-8(10)7-9(11)3-5-13-6-4-9/h11H,2-7H2,1H3.
What are the key properties of ethyl 2-(4-hydroxythian-4-yl)acetate?
ethyl 2-(4-hydroxythian-4-yl)acetate has a molecular weight of 204.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxythian-4-yl)acetate is sourced from PubChem (CID 62395586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).