(2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol

C12H24O5S — CID 122488504

IUPAC(2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol
SMILESCC(C)OC[C@@H]1C(OC(C)C)[C@H](O)[C@H](C)S1(=O)=O
InChIInChI=1S/C12H24O5S/c1-7(2)16-6-10-12(17-8(3)4)11(13)9(5)18(10,14)15/h7-13H,6H2,1-5H3/t9-,10+,11+,12?/m0/s1
InChIKeyLVPUKARVHRBQGX-YZTHKRDXSA-N
MW280.39 g/mol
LogP0.75
Rot. Bonds5

About (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol

(2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol (PubChem CID 122488504) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol
PubChem CID122488504
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name(2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol
SMILESCC(C)OC[C@@H]1C(OC(C)C)[C@H](O)[C@H](C)S1(=O)=O
InChIInChI=1S/C12H24O5S/c1-7(2)16-6-10-12(17-8(3)4)11(13)9(5)18(10,14)15/h7-13H,6H2,1-5H3/t9-,10+,11+,12?/m0/s1
InChIKeyLVPUKARVHRBQGX-YZTHKRDXSA-N
XLogP0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol?
The IUPAC name of (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol (CID 122488504) is (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol is CC(C)OC[C@@H]1C(OC(C)C)[C@H](O)[C@H](C)S1(=O)=O.
What is the InChIKey of (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol?
The InChIKey is LVPUKARVHRBQGX-YZTHKRDXSA-N. The full InChI is InChI=1S/C12H24O5S/c1-7(2)16-6-10-12(17-8(3)4)11(13)9(5)18(10,14)15/h7-13H,6H2,1-5H3/t9-,10+,11+,12?/m0/s1.
What are the key properties of (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol?
(2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol has a molecular weight of 280.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol is sourced from PubChem (CID 122488504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).