(1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol

C9H12O3S2 — CID 101173461

IUPAC(1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol
SMILESO=S1CCS[C@@H]1C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O3S2/c10-7-3-1-2-6(8(7)11)9-13-4-5-14(9)12/h1-3,7-11H,4-5H2/t7-,8+,9-,14?/m0/s1
InChIKeyZBZRZOJZRFUJTJ-RQCYWIBBSA-N
MW232.33 g/mol
LogP0.03
Rot. Bonds1

About (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 101173461) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol
PubChem CID101173461
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name(1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol
SMILESO=S1CCS[C@@H]1C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O3S2/c10-7-3-1-2-6(8(7)11)9-13-4-5-14(9)12/h1-3,7-11H,4-5H2/t7-,8+,9-,14?/m0/s1
InChIKeyZBZRZOJZRFUJTJ-RQCYWIBBSA-N
XLogP0.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol (CID 101173461) is (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol is O=S1CCS[C@@H]1C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is ZBZRZOJZRFUJTJ-RQCYWIBBSA-N. The full InChI is InChI=1S/C9H12O3S2/c10-7-3-1-2-6(8(7)11)9-13-4-5-14(9)12/h1-3,7-11H,4-5H2/t7-,8+,9-,14?/m0/s1.
What are the key properties of (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 232.33 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 101173461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).