2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide

C9H10O4S2 — CID 899873

IUPAC2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCS(=O)(=O)C1c1ccccc1
InChIInChI=1S/C9H10O4S2/c10-14(11)6-7-15(12,13)9(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyHGQYANJAVUDYOU-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.53
Rot. Bonds1

About 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide

2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide (PubChem CID 899873) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide
PubChem CID899873
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Name2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCS(=O)(=O)C1c1ccccc1
InChIInChI=1S/C9H10O4S2/c10-14(11)6-7-15(12,13)9(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyHGQYANJAVUDYOU-UHFFFAOYSA-N
XLogP0.53
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide?
The IUPAC name of 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide (CID 899873) is 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide is O=S1(=O)CCS(=O)(=O)C1c1ccccc1.
What is the InChIKey of 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide?
The InChIKey is HGQYANJAVUDYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S2/c10-14(11)6-7-15(12,13)9(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide?
2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide has a molecular weight of 246.31 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-dithiolane 1,1,3,3-tetraoxide is sourced from PubChem (CID 899873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).