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

C9H12O2S2 — CID 71437715

IUPAC3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=C(C2SCCS2)C1O
InChIInChI=1S/C9H12O2S2/c10-7-3-1-2-6(8(7)11)9-12-4-5-13-9/h1-3,7-11H,4-5H2
InChIKeyJQRLIBKMLKFUDJ-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.01
Rot. Bonds1

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

3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 71437715) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
PubChem CID71437715
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=C(C2SCCS2)C1O
InChIInChI=1S/C9H12O2S2/c10-7-3-1-2-6(8(7)11)9-12-4-5-13-9/h1-3,7-11H,4-5H2
InChIKeyJQRLIBKMLKFUDJ-UHFFFAOYSA-N
XLogP1.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol (CID 71437715) is 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol is OC1C=CC=C(C2SCCS2)C1O.
What is the InChIKey of 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is JQRLIBKMLKFUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c10-7-3-1-2-6(8(7)11)9-12-4-5-13-9/h1-3,7-11H,4-5H2.
What are the key properties of 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 216.33 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 71437715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).