(3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one

C4H4O3S — CID 176528836

IUPAC(3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one
SMILESO=C1CC[C@@]2(OS2)O1
InChIInChI=1S/C4H4O3S/c5-3-1-2-4(6-3)7-8-4/h1-2H2/t4-/m0/s1
InChIKeyDTYDSISHYBTXEY-BYPYZUCNSA-N
MW132.14 g/mol
LogP0.66
Rot. Bonds

About (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one

(3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one (PubChem CID 176528836) has the molecular formula C4H4O3S and a molecular weight of 132.14 g/mol. Its IUPAC name is (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one.

Molecular Properties

Compound Name(3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one
PubChem CID176528836
Molecular FormulaC4H4O3S
Molecular Weight132.14 g/mol
Exact Mass131.99
IUPAC Name(3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one
SMILESO=C1CC[C@@]2(OS2)O1
InChIInChI=1S/C4H4O3S/c5-3-1-2-4(6-3)7-8-4/h1-2H2/t4-/m0/s1
InChIKeyDTYDSISHYBTXEY-BYPYZUCNSA-N
XLogP0.66
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one?
The IUPAC name of (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one (CID 176528836) is (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one.
What is the SMILES notation for (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one?
The canonical SMILES for (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one is O=C1CC[C@@]2(OS2)O1.
What is the InChIKey of (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one?
The InChIKey is DTYDSISHYBTXEY-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H4O3S/c5-3-1-2-4(6-3)7-8-4/h1-2H2/t4-/m0/s1.
What are the key properties of (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one?
(3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one has a molecular weight of 132.14 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,7-dioxa-2-thiaspiro[2.4]heptan-6-one is sourced from PubChem (CID 176528836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).