3-(2-methylphenyl)-3H-dithiole

C10H10S2 — CID 174394947

IUPAC3-(2-methylphenyl)-3H-dithiole
SMILESCc1ccccc1C1C=CSS1
InChIInChI=1S/C10H10S2/c1-8-4-2-3-5-9(8)10-6-7-11-12-10/h2-7,10H,1H3
InChIKeyCQLSEZLSSHYJGX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.94
Rot. Bonds1

About 3-(2-methylphenyl)-3H-dithiole

3-(2-methylphenyl)-3H-dithiole (PubChem CID 174394947) has the molecular formula C10H10S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3H-dithiole.

Molecular Properties

Compound Name3-(2-methylphenyl)-3H-dithiole
PubChem CID174394947
Molecular FormulaC10H10S2
Molecular Weight194.32 g/mol
Exact Mass194.02
IUPAC Name3-(2-methylphenyl)-3H-dithiole
SMILESCc1ccccc1C1C=CSS1
InChIInChI=1S/C10H10S2/c1-8-4-2-3-5-9(8)10-6-7-11-12-10/h2-7,10H,1H3
InChIKeyCQLSEZLSSHYJGX-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3H-dithiole?
The IUPAC name of 3-(2-methylphenyl)-3H-dithiole (CID 174394947) is 3-(2-methylphenyl)-3H-dithiole.
What is the SMILES notation for 3-(2-methylphenyl)-3H-dithiole?
The canonical SMILES for 3-(2-methylphenyl)-3H-dithiole is Cc1ccccc1C1C=CSS1.
What is the InChIKey of 3-(2-methylphenyl)-3H-dithiole?
The InChIKey is CQLSEZLSSHYJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S2/c1-8-4-2-3-5-9(8)10-6-7-11-12-10/h2-7,10H,1H3.
What are the key properties of 3-(2-methylphenyl)-3H-dithiole?
3-(2-methylphenyl)-3H-dithiole has a molecular weight of 194.32 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3H-dithiole is sourced from PubChem (CID 174394947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).