methyl 4-methylthiane-4-carboxylate

C8H14O2S — CID 134433960

IUPACmethyl 4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1
InChIInChI=1S/C8H14O2S/c1-8(7(9)10-2)3-5-11-6-4-8/h3-6H2,1-2H3
InChIKeyFZBUWIDKNGVKST-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.69
Rot. Bonds1

About methyl 4-methylthiane-4-carboxylate

methyl 4-methylthiane-4-carboxylate (PubChem CID 134433960) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl 4-methylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylthiane-4-carboxylate
PubChem CID134433960
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl 4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1
InChIInChI=1S/C8H14O2S/c1-8(7(9)10-2)3-5-11-6-4-8/h3-6H2,1-2H3
InChIKeyFZBUWIDKNGVKST-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylthiane-4-carboxylate?
The IUPAC name of methyl 4-methylthiane-4-carboxylate (CID 134433960) is methyl 4-methylthiane-4-carboxylate.
What is the SMILES notation for methyl 4-methylthiane-4-carboxylate?
The canonical SMILES for methyl 4-methylthiane-4-carboxylate is COC(=O)C1(C)CCSCC1.
What is the InChIKey of methyl 4-methylthiane-4-carboxylate?
The InChIKey is FZBUWIDKNGVKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-8(7(9)10-2)3-5-11-6-4-8/h3-6H2,1-2H3.
What are the key properties of methyl 4-methylthiane-4-carboxylate?
methyl 4-methylthiane-4-carboxylate has a molecular weight of 174.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylthiane-4-carboxylate is sourced from PubChem (CID 134433960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).