4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide

C12H12O3S — CID 139805333

IUPAC4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide
SMILESO=S1(=O)C2C=CC=CC2OC2C=CC=CC21
InChIInChI=1S/C12H12O3S/c13-16(14)11-7-3-1-5-9(11)15-10-6-2-4-8-12(10)16/h1-12H
InChIKeyZJRJDWALKLNIEH-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.16
Rot. Bonds

About 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide

4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide (PubChem CID 139805333) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide
PubChem CID139805333
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide
SMILESO=S1(=O)C2C=CC=CC2OC2C=CC=CC21
InChIInChI=1S/C12H12O3S/c13-16(14)11-7-3-1-5-9(11)15-10-6-2-4-8-12(10)16/h1-12H
InChIKeyZJRJDWALKLNIEH-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene
CID 129214823
2-Hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene
CID 130421342
5-Ethoxy-2-methylsulfonylcyclohexa-1,3-diene
CID 131999171
7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
CID 147711106

Frequently Asked Questions

What is the IUPAC name of 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide?
The IUPAC name of 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide (CID 139805333) is 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide.
What is the SMILES notation for 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide?
The canonical SMILES for 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide is O=S1(=O)C2C=CC=CC2OC2C=CC=CC21.
What is the InChIKey of 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide?
The InChIKey is ZJRJDWALKLNIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c13-16(14)11-7-3-1-5-9(11)15-10-6-2-4-8-12(10)16/h1-12H.
What are the key properties of 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide?
4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide has a molecular weight of 236.29 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5a,9a,10a-tetrahydrophenoxathiine 10,10-dioxide is sourced from PubChem (CID 139805333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).