2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide

C10H10O3S — CID 69034613

IUPAC2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide
SMILESO=S1(=O)C=COC(C2=CC=CCC2)=C1
InChIInChI=1S/C10H10O3S/c11-14(12)7-6-13-10(8-14)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2
InChIKeyRJWJECPRANLYBD-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.02
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide

2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide (PubChem CID 69034613) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide
PubChem CID69034613
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide
SMILESO=S1(=O)C=COC(C2=CC=CCC2)=C1
InChIInChI=1S/C10H10O3S/c11-14(12)7-6-13-10(8-14)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2
InChIKeyRJWJECPRANLYBD-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide (CID 69034613) is 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide is O=S1(=O)C=COC(C2=CC=CCC2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide?
The InChIKey is RJWJECPRANLYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-14(12)7-6-13-10(8-14)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide?
2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide has a molecular weight of 210.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide is sourced from PubChem (CID 69034613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).