(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide

C7H6O2S2 — CID 11891924

IUPAC(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide
SMILESO=[S@@]1C[S@](=O)c2ccccc21
InChIInChI=1S/C7H6O2S2/c8-10-5-11(9)7-4-2-1-3-6(7)10/h1-4H,5H2/t10-,11+
InChIKeyREUUXAHTSJZXFA-PHIMTYICSA-N
MW186.26 g/mol
LogP0.87
Rot. Bonds

About (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide

(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide (PubChem CID 11891924) has the molecular formula C7H6O2S2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide.

Molecular Properties

Compound Name(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide
PubChem CID11891924
Molecular FormulaC7H6O2S2
Molecular Weight186.26 g/mol
Exact Mass185.98
IUPAC Name(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide
SMILESO=[S@@]1C[S@](=O)c2ccccc21
InChIInChI=1S/C7H6O2S2/c8-10-5-11(9)7-4-2-1-3-6(7)10/h1-4H,5H2/t10-,11+
InChIKeyREUUXAHTSJZXFA-PHIMTYICSA-N
XLogP0.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide?
The IUPAC name of (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide (CID 11891924) is (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide.
What is the SMILES notation for (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide?
The canonical SMILES for (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide is O=[S@@]1C[S@](=O)c2ccccc21.
What is the InChIKey of (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide?
The InChIKey is REUUXAHTSJZXFA-PHIMTYICSA-N. The full InChI is InChI=1S/C7H6O2S2/c8-10-5-11(9)7-4-2-1-3-6(7)10/h1-4H,5H2/t10-,11+.
What are the key properties of (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide?
(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide has a molecular weight of 186.26 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide is sourced from PubChem (CID 11891924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).