2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one

C12H13NOS2 — CID 50873042

IUPAC2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one
SMILESCc1cc(C)c(N2C(=O)CSC2=S)c(C)c1
InChIInChI=1S/C12H13NOS2/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-16-12(13)15/h4-5H,6H2,1-3H3
InChIKeyIHRRZLHPZMIZJN-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.98
Rot. Bonds1

About 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one

2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one (PubChem CID 50873042) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one
PubChem CID50873042
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one
SMILESCc1cc(C)c(N2C(=O)CSC2=S)c(C)c1
InChIInChI=1S/C12H13NOS2/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-16-12(13)15/h4-5H,6H2,1-3H3
InChIKeyIHRRZLHPZMIZJN-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one (CID 50873042) is 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one is Cc1cc(C)c(N2C(=O)CSC2=S)c(C)c1.
What is the InChIKey of 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is IHRRZLHPZMIZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-16-12(13)15/h4-5H,6H2,1-3H3.
What are the key properties of 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one?
2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 251.38 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).