[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate

C11H14O3S2 — CID 95906441

IUPAC[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate
SMILESCOc1cc(C)sc1C(=O)O[C@H]1CCSC1
InChIInChI=1S/C11H14O3S2/c1-7-5-9(13-2)10(16-7)11(12)14-8-3-4-15-6-8/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyAPBVYDIMZSRJLY-QMMMGPOBSA-N
MW258.36 g/mol
LogP2.73
Rot. Bonds3

About [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate

[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate (PubChem CID 95906441) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate
PubChem CID95906441
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate
SMILESCOc1cc(C)sc1C(=O)O[C@H]1CCSC1
InChIInChI=1S/C11H14O3S2/c1-7-5-9(13-2)10(16-7)11(12)14-8-3-4-15-6-8/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyAPBVYDIMZSRJLY-QMMMGPOBSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate?
The IUPAC name of [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate (CID 95906441) is [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate?
The canonical SMILES for [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate is COc1cc(C)sc1C(=O)O[C@H]1CCSC1.
What is the InChIKey of [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate?
The InChIKey is APBVYDIMZSRJLY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-7-5-9(13-2)10(16-7)11(12)14-8-3-4-15-6-8/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1.
What are the key properties of [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate?
[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 95906441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).