[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate

C9H16O4S — CID 59959309

IUPAC[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C
InChIInChI=1S/C9H16O4S/c1-6(2)9-8(13-7(3)10)4-5-14(9,11)12/h6,8-9H,4-5H2,1-3H3/t8-,9-/m1/s1
InChIKeyYSXFCDDMVLGDPU-RKDXNWHRSA-N
MW220.29 g/mol
LogP0.76
Rot. Bonds2

About [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate

[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate (PubChem CID 59959309) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate
PubChem CID59959309
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C
InChIInChI=1S/C9H16O4S/c1-6(2)9-8(13-7(3)10)4-5-14(9,11)12/h6,8-9H,4-5H2,1-3H3/t8-,9-/m1/s1
InChIKeyYSXFCDDMVLGDPU-RKDXNWHRSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate?
The IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate (CID 59959309) is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate is CC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C.
What is the InChIKey of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate?
The InChIKey is YSXFCDDMVLGDPU-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16O4S/c1-6(2)9-8(13-7(3)10)4-5-14(9,11)12/h6,8-9H,4-5H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate?
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate has a molecular weight of 220.29 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] acetate is sourced from PubChem (CID 59959309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).