methyl thiane-2-carboxylate

C7H12O2S — CID 57159271

IUPACmethyl thiane-2-carboxylate
SMILESCOC(=O)C1CCCCS1
InChIInChI=1S/C7H12O2S/c1-9-7(8)6-4-2-3-5-10-6/h6H,2-5H2,1H3
InChIKeyGCUGAIGMXRQPQP-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.45
Rot. Bonds1

About methyl thiane-2-carboxylate

methyl thiane-2-carboxylate (PubChem CID 57159271) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is methyl thiane-2-carboxylate.

Molecular Properties

Compound Namemethyl thiane-2-carboxylate
PubChem CID57159271
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namemethyl thiane-2-carboxylate
SMILESCOC(=O)C1CCCCS1
InChIInChI=1S/C7H12O2S/c1-9-7(8)6-4-2-3-5-10-6/h6H,2-5H2,1H3
InChIKeyGCUGAIGMXRQPQP-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl thiane-2-carboxylate?
The IUPAC name of methyl thiane-2-carboxylate (CID 57159271) is methyl thiane-2-carboxylate.
What is the SMILES notation for methyl thiane-2-carboxylate?
The canonical SMILES for methyl thiane-2-carboxylate is COC(=O)C1CCCCS1.
What is the InChIKey of methyl thiane-2-carboxylate?
The InChIKey is GCUGAIGMXRQPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-9-7(8)6-4-2-3-5-10-6/h6H,2-5H2,1H3.
What are the key properties of methyl thiane-2-carboxylate?
methyl thiane-2-carboxylate has a molecular weight of 160.24 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiane-2-carboxylate is sourced from PubChem (CID 57159271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).