3-methylbenzene-1,2-dithiol;phenol

C19H20O2S2 — CID 70389752

IUPAC3-methylbenzene-1,2-dithiol;phenol
SMILESCc1cccc(S)c1S.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C7H8S2.2C6H6O/c1-5-3-2-4-6(8)7(5)9;2*7-6-4-2-1-3-5-6/h2-4,8-9H,1H3;2*1-5,7H
InChIKeyWDABOACCXSLILN-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.36
Rot. Bonds

About 3-methylbenzene-1,2-dithiol;phenol

3-methylbenzene-1,2-dithiol;phenol (PubChem CID 70389752) has the molecular formula C19H20O2S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-methylbenzene-1,2-dithiol;phenol.

Molecular Properties

Compound Name3-methylbenzene-1,2-dithiol;phenol
PubChem CID70389752
Molecular FormulaC19H20O2S2
Molecular Weight344.50 g/mol
Exact Mass344.09
IUPAC Name3-methylbenzene-1,2-dithiol;phenol
SMILESCc1cccc(S)c1S.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C7H8S2.2C6H6O/c1-5-3-2-4-6(8)7(5)9;2*7-6-4-2-1-3-5-6/h2-4,8-9H,1H3;2*1-5,7H
InChIKeyWDABOACCXSLILN-UHFFFAOYSA-N
XLogP5.36
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methylbenzene-1,2-dithiol;phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzene-1,2-dithiol;phenol?
The IUPAC name of 3-methylbenzene-1,2-dithiol;phenol (CID 70389752) is 3-methylbenzene-1,2-dithiol;phenol.
What is the SMILES notation for 3-methylbenzene-1,2-dithiol;phenol?
The canonical SMILES for 3-methylbenzene-1,2-dithiol;phenol is Cc1cccc(S)c1S.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 3-methylbenzene-1,2-dithiol;phenol?
The InChIKey is WDABOACCXSLILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S2.2C6H6O/c1-5-3-2-4-6(8)7(5)9;2*7-6-4-2-1-3-5-6/h2-4,8-9H,1H3;2*1-5,7H.
What are the key properties of 3-methylbenzene-1,2-dithiol;phenol?
3-methylbenzene-1,2-dithiol;phenol has a molecular weight of 344.50 g/mol, XLogP of 5.36, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzene-1,2-dithiol;phenol is sourced from PubChem (CID 70389752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).