ethyl 2-methylthiolane-2-carboxylate

C8H14O2S — CID 81002183

IUPACethyl 2-methylthiolane-2-carboxylate
SMILESCCOC(=O)C1(C)CCCS1
InChIInChI=1S/C8H14O2S/c1-3-10-7(9)8(2)5-4-6-11-8/h3-6H2,1-2H3
InChIKeyLEMALRGYYZFQQC-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.84
Rot. Bonds2

About ethyl 2-methylthiolane-2-carboxylate

ethyl 2-methylthiolane-2-carboxylate (PubChem CID 81002183) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is ethyl 2-methylthiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylthiolane-2-carboxylate
PubChem CID81002183
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nameethyl 2-methylthiolane-2-carboxylate
SMILESCCOC(=O)C1(C)CCCS1
InChIInChI=1S/C8H14O2S/c1-3-10-7(9)8(2)5-4-6-11-8/h3-6H2,1-2H3
InChIKeyLEMALRGYYZFQQC-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylthiolane-2-carboxylate?
The IUPAC name of ethyl 2-methylthiolane-2-carboxylate (CID 81002183) is ethyl 2-methylthiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-methylthiolane-2-carboxylate?
The canonical SMILES for ethyl 2-methylthiolane-2-carboxylate is CCOC(=O)C1(C)CCCS1.
What is the InChIKey of ethyl 2-methylthiolane-2-carboxylate?
The InChIKey is LEMALRGYYZFQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-10-7(9)8(2)5-4-6-11-8/h3-6H2,1-2H3.
What are the key properties of ethyl 2-methylthiolane-2-carboxylate?
ethyl 2-methylthiolane-2-carboxylate has a molecular weight of 174.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylthiolane-2-carboxylate is sourced from PubChem (CID 81002183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).