[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate

C14H14O4S2 — CID 10710099

IUPAC[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
SMILESCC(=O)O[C@@H](c1cccs1)[C@@H](OC(C)=O)c1cccs1
InChIInChI=1S/C14H14O4S2/c1-9(15)17-13(11-5-3-7-19-11)14(18-10(2)16)12-6-4-8-20-12/h3-8,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeyKLTGOGUFZQWPQJ-KBPBESRZSA-N
MW310.40 g/mol
LogP3.72
Rot. Bonds5

About [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate

[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate (PubChem CID 10710099) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
PubChem CID10710099
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
SMILESCC(=O)O[C@@H](c1cccs1)[C@@H](OC(C)=O)c1cccs1
InChIInChI=1S/C14H14O4S2/c1-9(15)17-13(11-5-3-7-19-11)14(18-10(2)16)12-6-4-8-20-12/h3-8,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeyKLTGOGUFZQWPQJ-KBPBESRZSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate?
The IUPAC name of [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate (CID 10710099) is [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate.
What is the SMILES notation for [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate?
The canonical SMILES for [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate is CC(=O)O[C@@H](c1cccs1)[C@@H](OC(C)=O)c1cccs1.
What is the InChIKey of [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate?
The InChIKey is KLTGOGUFZQWPQJ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-9(15)17-13(11-5-3-7-19-11)14(18-10(2)16)12-6-4-8-20-12/h3-8,13-14H,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate?
[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate has a molecular weight of 310.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate is sourced from PubChem (CID 10710099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).