2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine

C10H10OS — CID 70615689

IUPAC2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine
SMILESC1=CCC(C2=CSC=CO2)C=C1
InChIInChI=1S/C10H10OS/c1-2-4-9(5-3-1)10-8-12-7-6-11-10/h1-4,6-9H,5H2
InChIKeyVASDECVNFGDBJQ-UHFFFAOYSA-N
MW178.26 g/mol
LogP3.19
Rot. Bonds1

About 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine

2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine (PubChem CID 70615689) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine
PubChem CID70615689
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine
SMILESC1=CCC(C2=CSC=CO2)C=C1
InChIInChI=1S/C10H10OS/c1-2-4-9(5-3-1)10-8-12-7-6-11-10/h1-4,6-9H,5H2
InChIKeyVASDECVNFGDBJQ-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine (CID 70615689) is 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine is C1=CCC(C2=CSC=CO2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine?
The InChIKey is VASDECVNFGDBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-2-4-9(5-3-1)10-8-12-7-6-11-10/h1-4,6-9H,5H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine?
2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine has a molecular weight of 178.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-1,4-oxathiine is sourced from PubChem (CID 70615689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).