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

C9H12O2S2 — CID 10954978

IUPAC(1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(C2SCCS2)=CC=C[C@@H]1O
InChIInChI=1S/C9H12O2S2/c10-7-3-1-2-6(8(7)11)9-12-4-5-13-9/h1-3,7-11H,4-5H2/t7-,8+/m0/s1
InChIKeyJQRLIBKMLKFUDJ-JGVFFNPUSA-N
MW216.33 g/mol
LogP1.01
Rot. Bonds1

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

(1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 10954978) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
PubChem CID10954978
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name(1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(C2SCCS2)=CC=C[C@@H]1O
InChIInChI=1S/C9H12O2S2/c10-7-3-1-2-6(8(7)11)9-12-4-5-13-9/h1-3,7-11H,4-5H2/t7-,8+/m0/s1
InChIKeyJQRLIBKMLKFUDJ-JGVFFNPUSA-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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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-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
6-Ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-ol
CID 10465846
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
(1S,2R)-3-[(trimethyl-lambda4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 142838400
2,3,4,5-Tetrahydro-1-benzothiophen-4-ol
CID 145675117
2,3,5,6-Tetrahydro-1-benzothiophene-2,3-diol
CID 151092517
1,4-Dihydro-2-benzothiophen-4-ol
CID 152366496
1,3,3a,4-Tetrahydro-2-benzothiophen-4-ol
CID 162453605
3-(1-Oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
CID 5231827
3-[(Methanesulfinyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 5231829

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol (CID 10954978) is (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol is O[C@@H]1C(C2SCCS2)=CC=C[C@@H]1O.
What is the InChIKey of (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is JQRLIBKMLKFUDJ-JGVFFNPUSA-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/t7-,8+/m0/s1.
What are the key properties of (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-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 (1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 10954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).