[(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate

C14H14O3S2 — CID 154715727

IUPAC[(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate
SMILESCCCC(=O)O[C@H](C(=O)c1cccs1)c1cccs1
InChIInChI=1S/C14H14O3S2/c1-2-5-12(15)17-14(11-7-4-9-19-11)13(16)10-6-3-8-18-10/h3-4,6-9,14H,2,5H2,1H3/t14-/m0/s1
InChIKeyGRKKNQDYRQBYCX-AWEZNQCLSA-N
MW294.40 g/mol
LogP4.08
Rot. Bonds6

About [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate

[(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate (PubChem CID 154715727) has the molecular formula C14H14O3S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate
PubChem CID154715727
Molecular FormulaC14H14O3S2
Molecular Weight294.40 g/mol
Exact Mass294.04
IUPAC Name[(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate
SMILESCCCC(=O)O[C@H](C(=O)c1cccs1)c1cccs1
InChIInChI=1S/C14H14O3S2/c1-2-5-12(15)17-14(11-7-4-9-19-11)13(16)10-6-3-8-18-10/h3-4,6-9,14H,2,5H2,1H3/t14-/m0/s1
InChIKeyGRKKNQDYRQBYCX-AWEZNQCLSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate?
The IUPAC name of [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate (CID 154715727) is [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate.
What is the SMILES notation for [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate?
The canonical SMILES for [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate is CCCC(=O)O[C@H](C(=O)c1cccs1)c1cccs1.
What is the InChIKey of [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate?
The InChIKey is GRKKNQDYRQBYCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14O3S2/c1-2-5-12(15)17-14(11-7-4-9-19-11)13(16)10-6-3-8-18-10/h3-4,6-9,14H,2,5H2,1H3/t14-/m0/s1.
What are the key properties of [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate?
[(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate has a molecular weight of 294.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1,2-dithiophen-2-ylethyl] butanoate is sourced from PubChem (CID 154715727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).