4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione

C12H15NO2S3 — CID 792335

IUPAC4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione
SMILESCc1ccc(S(=O)(=O)N2C(=S)SCC2(C)C)cc1
InChIInChI=1S/C12H15NO2S3/c1-9-4-6-10(7-5-9)18(14,15)13-11(16)17-8-12(13,2)3/h4-7H,8H2,1-3H3
InChIKeyUXLGNVZUNJHQMF-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.80
Rot. Bonds2

About 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione

4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione (PubChem CID 792335) has the molecular formula C12H15NO2S3 and a molecular weight of 301.46 g/mol. Its IUPAC name is 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione
PubChem CID792335
Molecular FormulaC12H15NO2S3
Molecular Weight301.46 g/mol
Exact Mass301.03
IUPAC Name4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione
SMILESCc1ccc(S(=O)(=O)N2C(=S)SCC2(C)C)cc1
InChIInChI=1S/C12H15NO2S3/c1-9-4-6-10(7-5-9)18(14,15)13-11(16)17-8-12(13,2)3/h4-7H,8H2,1-3H3
InChIKeyUXLGNVZUNJHQMF-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
The IUPAC name of 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione (CID 792335) is 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione.
What is the SMILES notation for 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
The canonical SMILES for 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione is Cc1ccc(S(=O)(=O)N2C(=S)SCC2(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
The InChIKey is UXLGNVZUNJHQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S3/c1-9-4-6-10(7-5-9)18(14,15)13-11(16)17-8-12(13,2)3/h4-7H,8H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione?
4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione has a molecular weight of 301.46 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-thione is sourced from PubChem (CID 792335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).