5,7-dioxa-6-thiaspiro[2.5]octane;hydrate

C5H10O3S — CID 143128471

IUPAC5,7-dioxa-6-thiaspiro[2.5]octane;hydrate
SMILESC1CC12COSOC2.O
InChIInChI=1S/C5H8O2S.H2O/c1-2-5(1)3-6-8-7-4-5;/h1-4H2;1H2
InChIKeyZYCVIOXKQAFJNG-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.55
Rot. Bonds

About 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate

5,7-dioxa-6-thiaspiro[2.5]octane;hydrate (PubChem CID 143128471) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate.

Molecular Properties

Compound Name5,7-dioxa-6-thiaspiro[2.5]octane;hydrate
PubChem CID143128471
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name5,7-dioxa-6-thiaspiro[2.5]octane;hydrate
SMILESC1CC12COSOC2.O
InChIInChI=1S/C5H8O2S.H2O/c1-2-5(1)3-6-8-7-4-5;/h1-4H2;1H2
InChIKeyZYCVIOXKQAFJNG-UHFFFAOYSA-N
XLogP0.55
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate?
The IUPAC name of 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate (CID 143128471) is 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate.
What is the SMILES notation for 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate?
The canonical SMILES for 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate is C1CC12COSOC2.O.
What is the InChIKey of 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate?
The InChIKey is ZYCVIOXKQAFJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S.H2O/c1-2-5(1)3-6-8-7-4-5;/h1-4H2;1H2.
What are the key properties of 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate?
5,7-dioxa-6-thiaspiro[2.5]octane;hydrate has a molecular weight of 150.20 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-6-thiaspiro[2.5]octane;hydrate is sourced from PubChem (CID 143128471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).