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

C10H14O2S2 — CID 15544201

IUPAC(1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(C2SCCCS2)=CC=C[C@@H]1O
InChIInChI=1S/C10H14O2S2/c11-8-4-1-3-7(9(8)12)10-13-5-2-6-14-10/h1,3-4,8-12H,2,5-6H2/t8-,9+/m0/s1
InChIKeyPLPCKPVWLJYIFH-DTWKUNHWSA-N
MW230.35 g/mol
LogP1.40
Rot. Bonds1

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

(1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 15544201) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
PubChem CID15544201
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name(1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(C2SCCCS2)=CC=C[C@@H]1O
InChIInChI=1S/C10H14O2S2/c11-8-4-1-3-7(9(8)12)10-13-5-2-6-14-10/h1,3-4,8-12H,2,5-6H2/t8-,9+/m0/s1
InChIKeyPLPCKPVWLJYIFH-DTWKUNHWSA-N
XLogP1.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol (CID 15544201) is (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol is O[C@@H]1C(C2SCCCS2)=CC=C[C@@H]1O.
What is the InChIKey of (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is PLPCKPVWLJYIFH-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O2S2/c11-8-4-1-3-7(9(8)12)10-13-5-2-6-14-10/h1,3-4,8-12H,2,5-6H2/t8-,9+/m0/s1.
What are the key properties of (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 230.35 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 15544201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).