3,4,5,6-tetrahydrothieno[3,4-c]dioxocine

C8H10O2S — CID 87075641

IUPAC3,4,5,6-tetrahydrothieno[3,4-c]dioxocine
SMILESc1scc2c1CCCCOO2
InChIInChI=1S/C8H10O2S/c1-2-4-9-10-8-6-11-5-7(8)3-1/h5-6H,1-4H2
InChIKeyKYYJWPMQOJXKRI-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.39
Rot. Bonds

About 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine

3,4,5,6-tetrahydrothieno[3,4-c]dioxocine (PubChem CID 87075641) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine.

Molecular Properties

Compound Name3,4,5,6-tetrahydrothieno[3,4-c]dioxocine
PubChem CID87075641
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name3,4,5,6-tetrahydrothieno[3,4-c]dioxocine
SMILESc1scc2c1CCCCOO2
InChIInChI=1S/C8H10O2S/c1-2-4-9-10-8-6-11-5-7(8)3-1/h5-6H,1-4H2
InChIKeyKYYJWPMQOJXKRI-UHFFFAOYSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine?
The IUPAC name of 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine (CID 87075641) is 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine.
What is the SMILES notation for 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine?
The canonical SMILES for 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine is c1scc2c1CCCCOO2.
What is the InChIKey of 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine?
The InChIKey is KYYJWPMQOJXKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-2-4-9-10-8-6-11-5-7(8)3-1/h5-6H,1-4H2.
What are the key properties of 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine?
3,4,5,6-tetrahydrothieno[3,4-c]dioxocine has a molecular weight of 170.23 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydrothieno[3,4-c]dioxocine is sourced from PubChem (CID 87075641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).