3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

C8H13NOS2 — CID 59315680

IUPAC3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCSC1=S
InChIInChI=1S/C8H13NOS2/c1-6(2)5-7(10)9-3-4-12-8(9)11/h6H,3-5H2,1-2H3
InChIKeyTUJIQCHFMJHQJV-UHFFFAOYSA-N
MW203.33 g/mol
LogP1.89
Rot. Bonds2

About 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (PubChem CID 59315680) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
PubChem CID59315680
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCSC1=S
InChIInChI=1S/C8H13NOS2/c1-6(2)5-7(10)9-3-4-12-8(9)11/h6H,3-5H2,1-2H3
InChIKeyTUJIQCHFMJHQJV-UHFFFAOYSA-N
XLogP1.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (CID 59315680) is 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is CC(C)CC(=O)N1CCSC1=S.
What is the InChIKey of 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The InChIKey is TUJIQCHFMJHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-6(2)5-7(10)9-3-4-12-8(9)11/h6H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one has a molecular weight of 203.33 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is sourced from PubChem (CID 59315680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).