ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate

C11H20O3S — CID 79946489

IUPACethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
SMILESCCOC(=O)CC1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H20O3S/c1-4-14-9(12)5-11(13)6-10(2,3)7-15-8-11/h13H,4-8H2,1-3H3
InChIKeyMQKTVGGHMQZJHV-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.83
Rot. Bonds3

About ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate

ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate (PubChem CID 79946489) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
PubChem CID79946489
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
SMILESCCOC(=O)CC1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H20O3S/c1-4-14-9(12)5-11(13)6-10(2,3)7-15-8-11/h13H,4-8H2,1-3H3
InChIKeyMQKTVGGHMQZJHV-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The IUPAC name of ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate (CID 79946489) is ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate is CCOC(=O)CC1(O)CSCC(C)(C)C1.
What is the InChIKey of ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
The InChIKey is MQKTVGGHMQZJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-14-9(12)5-11(13)6-10(2,3)7-15-8-11/h13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate?
ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate has a molecular weight of 232.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate is sourced from PubChem (CID 79946489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).