5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate

C7H10O3S2 — CID 69453603

IUPAC5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate
SMILESO.O=S1(=O)CCCc2ccsc21
InChIInChI=1S/C7H8O2S2.H2O/c8-11(9)5-1-2-6-3-4-10-7(6)11;/h3-4H,1-2,5H2;1H2
InChIKeyMQJNAPJDWROAQF-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.64
Rot. Bonds

About 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate

5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate (PubChem CID 69453603) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate.

Molecular Properties

Compound Name5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate
PubChem CID69453603
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Name5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate
SMILESO.O=S1(=O)CCCc2ccsc21
InChIInChI=1S/C7H8O2S2.H2O/c8-11(9)5-1-2-6-3-4-10-7(6)11;/h3-4H,1-2,5H2;1H2
InChIKeyMQJNAPJDWROAQF-UHFFFAOYSA-N
XLogP0.64
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate?
The IUPAC name of 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate (CID 69453603) is 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate.
What is the SMILES notation for 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate?
The canonical SMILES for 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate is O.O=S1(=O)CCCc2ccsc21.
What is the InChIKey of 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate?
The InChIKey is MQJNAPJDWROAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S2.H2O/c8-11(9)5-1-2-6-3-4-10-7(6)11;/h3-4H,1-2,5H2;1H2.
What are the key properties of 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate?
5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate has a molecular weight of 206.29 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate is sourced from PubChem (CID 69453603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).