3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol

C10H14O3S2 — CID 5231827

IUPAC3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESO=S1CCCSC1C1=CC=CC(O)C1O
InChIInChI=1S/C10H14O3S2/c11-8-4-1-3-7(9(8)12)10-14-5-2-6-15(10)13/h1,3-4,8-12H,2,5-6H2
InChIKeyZVFLIVVQLUWHOC-UHFFFAOYSA-N
MW246.35 g/mol
LogP0.42
Rot. Bonds1

About 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol

3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 5231827) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
PubChem CID5231827
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESO=S1CCCSC1C1=CC=CC(O)C1O
InChIInChI=1S/C10H14O3S2/c11-8-4-1-3-7(9(8)12)10-14-5-2-6-15(10)13/h1,3-4,8-12H,2,5-6H2
InChIKeyZVFLIVVQLUWHOC-UHFFFAOYSA-N
XLogP0.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-3-(1'S,2'S-1'-oxo-1',3'-dithian-2'-yl)cyclohexa-3,5-diene-1,2-diol
CID 10944727
cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
3-[(Methanesulfinyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 5231829
(1S,2R)-3-[(1S,2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol
CID 10933358
(1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
CID 10954978
(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10987274
(1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11009363
(1S,2R)-3-[(1R,2R)-1-oxo-1,3-dithian-2-yl]cyclohexa-3,5-diene-1,2-diol
CID 11010259
(1S,2R)-3-[[(S)-ethylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11084897
(1S,2R)-3-[[(S)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11095364
(1S,2R)-3-[[(R)-ethylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11117110

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol (CID 5231827) is 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol is O=S1CCCSC1C1=CC=CC(O)C1O.
What is the InChIKey of 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is ZVFLIVVQLUWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c11-8-4-1-3-7(9(8)12)10-14-5-2-6-15(10)13/h1,3-4,8-12H,2,5-6H2.
What are the key properties of 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 246.35 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 5231827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).