2-phenylsulfanyl-1,4-dioxane

C10H12O2S — CID 67387380

IUPAC2-phenylsulfanyl-1,4-dioxane
SMILESc1ccc(SC2COCCO2)cc1
InChIInChI=1S/C10H12O2S/c1-2-4-9(5-3-1)13-10-8-11-6-7-12-10/h1-5,10H,6-8H2
InChIKeyQWCMZBZIUZHLMP-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.15
Rot. Bonds2

About 2-phenylsulfanyl-1,4-dioxane

2-phenylsulfanyl-1,4-dioxane (PubChem CID 67387380) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-phenylsulfanyl-1,4-dioxane.

Molecular Properties

Compound Name2-phenylsulfanyl-1,4-dioxane
PubChem CID67387380
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-phenylsulfanyl-1,4-dioxane
SMILESc1ccc(SC2COCCO2)cc1
InChIInChI=1S/C10H12O2S/c1-2-4-9(5-3-1)13-10-8-11-6-7-12-10/h1-5,10H,6-8H2
InChIKeyQWCMZBZIUZHLMP-UHFFFAOYSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1,4-dioxane?
The IUPAC name of 2-phenylsulfanyl-1,4-dioxane (CID 67387380) is 2-phenylsulfanyl-1,4-dioxane.
What is the SMILES notation for 2-phenylsulfanyl-1,4-dioxane?
The canonical SMILES for 2-phenylsulfanyl-1,4-dioxane is c1ccc(SC2COCCO2)cc1.
What is the InChIKey of 2-phenylsulfanyl-1,4-dioxane?
The InChIKey is QWCMZBZIUZHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-4-9(5-3-1)13-10-8-11-6-7-12-10/h1-5,10H,6-8H2.
What are the key properties of 2-phenylsulfanyl-1,4-dioxane?
2-phenylsulfanyl-1,4-dioxane has a molecular weight of 196.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1,4-dioxane is sourced from PubChem (CID 67387380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).