3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C9H13NO2S2 — CID 126500880

IUPAC3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)(C)C(=O)N1C(=O)CSC1=S
InChIInChI=1S/C9H13NO2S2/c1-4-9(2,3)7(12)10-6(11)5-14-8(10)13/h4-5H2,1-3H3
InChIKeyDSHNDPPPCKKTHR-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.81
Rot. Bonds2

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

3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126500880) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126500880
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)(C)C(=O)N1C(=O)CSC1=S
InChIInChI=1S/C9H13NO2S2/c1-4-9(2,3)7(12)10-6(11)5-14-8(10)13/h4-5H2,1-3H3
InChIKeyDSHNDPPPCKKTHR-UHFFFAOYSA-N
XLogP1.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126500880) is 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)(C)C(=O)N1C(=O)CSC1=S.
What is the InChIKey of 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DSHNDPPPCKKTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-4-9(2,3)7(12)10-6(11)5-14-8(10)13/h4-5H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 231.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126500880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).