4-methyl-5-methylsulfanylbenzene-1,2,3-triol

C8H10O3S — CID 88715495

IUPAC4-methyl-5-methylsulfanylbenzene-1,2,3-triol
SMILESCSc1cc(O)c(O)c(O)c1C
InChIInChI=1S/C8H10O3S/c1-4-6(12-2)3-5(9)8(11)7(4)10/h3,9-11H,1-2H3
InChIKeyDQDCLYMISLJLJG-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.83
Rot. Bonds1

About 4-methyl-5-methylsulfanylbenzene-1,2,3-triol

4-methyl-5-methylsulfanylbenzene-1,2,3-triol (PubChem CID 88715495) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 4-methyl-5-methylsulfanylbenzene-1,2,3-triol.

Molecular Properties

Compound Name4-methyl-5-methylsulfanylbenzene-1,2,3-triol
PubChem CID88715495
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name4-methyl-5-methylsulfanylbenzene-1,2,3-triol
SMILESCSc1cc(O)c(O)c(O)c1C
InChIInChI=1S/C8H10O3S/c1-4-6(12-2)3-5(9)8(11)7(4)10/h3,9-11H,1-2H3
InChIKeyDQDCLYMISLJLJG-UHFFFAOYSA-N
XLogP1.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol
CID 123599997
3,7-bis(methylsulfanyl)naphthalene-2,6-diol
CID 125484767
5-(hydroxymethyl)-2-methyl-4-methylsulfanylphenol
CID 117279916
4-chloro-2-methylsulfanylphenol
CID 13199339
5-(3-aminopropyl)-2-methyl-4-methylsulfanylphenol
CID 117302130
2-tert-butyl-5-methylsulfanylbenzene-1,4-diol
CID 71342649
5-(3,5-dimethylphenyl)-4-methylbenzene-1,2,3-triol
CID 101299506
5-(2-aminopropan-2-yl)-2-methyl-4-methylsulfanylphenol
CID 117302161
2,5-difluoro-4-(methylsulfanylmethyl)phenol
CID 151928528
2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol
CID 84715006
5-amino-2,4-bis(methylsulfanyl)phenol
CID 18997686
4-fluoro-2-methylsulfanylphenol
CID 13199340

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methylsulfanylbenzene-1,2,3-triol?
The IUPAC name of 4-methyl-5-methylsulfanylbenzene-1,2,3-triol (CID 88715495) is 4-methyl-5-methylsulfanylbenzene-1,2,3-triol.
What is the SMILES notation for 4-methyl-5-methylsulfanylbenzene-1,2,3-triol?
The canonical SMILES for 4-methyl-5-methylsulfanylbenzene-1,2,3-triol is CSc1cc(O)c(O)c(O)c1C.
What is the InChIKey of 4-methyl-5-methylsulfanylbenzene-1,2,3-triol?
The InChIKey is DQDCLYMISLJLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-4-6(12-2)3-5(9)8(11)7(4)10/h3,9-11H,1-2H3.
What are the key properties of 4-methyl-5-methylsulfanylbenzene-1,2,3-triol?
4-methyl-5-methylsulfanylbenzene-1,2,3-triol has a molecular weight of 186.23 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylsulfanylbenzene-1,2,3-triol is sourced from PubChem (CID 88715495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).