methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate

C7H10O2S — CID 122533894

IUPACmethyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@H](C)CS1
InChIInChI=1S/C7H10O2S/c1-5-3-6(10-4-5)7(8)9-2/h3,5H,4H2,1-2H3/t5-/m0/s1
InChIKeyCTSLOYAXHKJYCA-YFKPBYRVSA-N
MW158.22 g/mol
LogP1.43
Rot. Bonds1

About methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate

methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate (PubChem CID 122533894) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate
PubChem CID122533894
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Namemethyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@H](C)CS1
InChIInChI=1S/C7H10O2S/c1-5-3-6(10-4-5)7(8)9-2/h3,5H,4H2,1-2H3/t5-/m0/s1
InChIKeyCTSLOYAXHKJYCA-YFKPBYRVSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate (CID 122533894) is methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C[C@H](C)CS1.
What is the InChIKey of methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is CTSLOYAXHKJYCA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10O2S/c1-5-3-6(10-4-5)7(8)9-2/h3,5H,4H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate?
methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 158.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 122533894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).