(3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol

C9H10OS2 — CID 142819130

IUPAC(3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol
SMILESC[C@@H]1CSc2ccc(O)cc2S1
InChIInChI=1S/C9H10OS2/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-4,6,10H,5H2,1H3/t6-/m1/s1
InChIKeyWCLPPAJUTQLHLL-ZCFIWIBFSA-N
MW198.31 g/mol
LogP2.98
Rot. Bonds

About (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol

(3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol (PubChem CID 142819130) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol.

Molecular Properties

Compound Name(3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol
PubChem CID142819130
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Name(3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol
SMILESC[C@@H]1CSc2ccc(O)cc2S1
InChIInChI=1S/C9H10OS2/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-4,6,10H,5H2,1H3/t6-/m1/s1
InChIKeyWCLPPAJUTQLHLL-ZCFIWIBFSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-Thiodiphenol
CID 17570
4-(Methylthio)phenol
CID 14086
2-(Ethylthio)phenol
CID 122407
4-(3,3,4,4,5,5,6,6,6-Nonafluorohexylthio)phenol
CID 16212865
(4-Hydroxyphenyl)dimethylsulfonium chloride
CID 13865
4-Hydroxyphenyldimethylsulfonium Methyl Sulfate
CID 21915988
4-((2-Hydroxyethyl)thio)phenol
CID 13052632
Phenol, 4-dimethylsulfonio-
CID 13866
3-(Methylsulfanyl)phenol
CID 9920407
4-(Phenylthio)phenol
CID 11310195
S-4-Hydroxyphenyl ethanethioate
CID 20255893
4-Heptylsulfanyl-phenol
CID 3614283

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol?
The IUPAC name of (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol (CID 142819130) is (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol.
What is the SMILES notation for (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol?
The canonical SMILES for (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol is C[C@@H]1CSc2ccc(O)cc2S1.
What is the InChIKey of (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol?
The InChIKey is WCLPPAJUTQLHLL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10OS2/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-4,6,10H,5H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol?
(3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol has a molecular weight of 198.31 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-2,3-dihydro-1,4-benzodithiin-6-ol is sourced from PubChem (CID 142819130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).