thietan-3-yl thiophene-2-carboxylate

C8H8O2S2 — CID 725336

IUPACthietan-3-yl thiophene-2-carboxylate
SMILESO=C(OC1CSC1)c1cccs1
InChIInChI=1S/C8H8O2S2/c9-8(7-2-1-3-12-7)10-6-4-11-5-6/h1-3,6H,4-5H2
InChIKeyWLQDLXIEVOGMDM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.02
Rot. Bonds2

About thietan-3-yl thiophene-2-carboxylate

thietan-3-yl thiophene-2-carboxylate (PubChem CID 725336) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is thietan-3-yl thiophene-2-carboxylate.

Molecular Properties

Compound Namethietan-3-yl thiophene-2-carboxylate
PubChem CID725336
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Namethietan-3-yl thiophene-2-carboxylate
SMILESO=C(OC1CSC1)c1cccs1
InChIInChI=1S/C8H8O2S2/c9-8(7-2-1-3-12-7)10-6-4-11-5-6/h1-3,6H,4-5H2
InChIKeyWLQDLXIEVOGMDM-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of thietan-3-yl thiophene-2-carboxylate?
The IUPAC name of thietan-3-yl thiophene-2-carboxylate (CID 725336) is thietan-3-yl thiophene-2-carboxylate.
What is the SMILES notation for thietan-3-yl thiophene-2-carboxylate?
The canonical SMILES for thietan-3-yl thiophene-2-carboxylate is O=C(OC1CSC1)c1cccs1.
What is the InChIKey of thietan-3-yl thiophene-2-carboxylate?
The InChIKey is WLQDLXIEVOGMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c9-8(7-2-1-3-12-7)10-6-4-11-5-6/h1-3,6H,4-5H2.
What are the key properties of thietan-3-yl thiophene-2-carboxylate?
thietan-3-yl thiophene-2-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thietan-3-yl thiophene-2-carboxylate is sourced from PubChem (CID 725336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).