3-phenoxythietane 1,1-dioxide

C9H10O3S — CID 840123

IUPAC3-phenoxythietane 1,1-dioxide
SMILESO=S1(=O)CC(Oc2ccccc2)C1
InChIInChI=1S/C9H10O3S/c10-13(11)6-9(7-13)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyUIEZGGUGHVVCMP-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.86
Rot. Bonds2

About 3-phenoxythietane 1,1-dioxide

3-phenoxythietane 1,1-dioxide (PubChem CID 840123) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-phenoxythietane 1,1-dioxide.

Molecular Properties

Compound Name3-phenoxythietane 1,1-dioxide
PubChem CID840123
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-phenoxythietane 1,1-dioxide
SMILESO=S1(=O)CC(Oc2ccccc2)C1
InChIInChI=1S/C9H10O3S/c10-13(11)6-9(7-13)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyUIEZGGUGHVVCMP-UHFFFAOYSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxythietane 1,1-dioxide?
The IUPAC name of 3-phenoxythietane 1,1-dioxide (CID 840123) is 3-phenoxythietane 1,1-dioxide.
What is the SMILES notation for 3-phenoxythietane 1,1-dioxide?
The canonical SMILES for 3-phenoxythietane 1,1-dioxide is O=S1(=O)CC(Oc2ccccc2)C1.
What is the InChIKey of 3-phenoxythietane 1,1-dioxide?
The InChIKey is UIEZGGUGHVVCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-13(11)6-9(7-13)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 3-phenoxythietane 1,1-dioxide?
3-phenoxythietane 1,1-dioxide has a molecular weight of 198.24 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxythietane 1,1-dioxide is sourced from PubChem (CID 840123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).