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

C9H15NOS2 — CID 86066328

IUPAC4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CCSC1=S
InChIInChI=1S/C9H15NOS2/c1-7(2)3-4-8(11)10-5-6-13-9(10)12/h7H,3-6H2,1-2H3
InChIKeyJEELMDGBLAPGKG-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.28
Rot. Bonds3

About 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one

4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (PubChem CID 86066328) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
PubChem CID86066328
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CCSC1=S
InChIInChI=1S/C9H15NOS2/c1-7(2)3-4-8(11)10-5-6-13-9(10)12/h7H,3-6H2,1-2H3
InChIKeyJEELMDGBLAPGKG-UHFFFAOYSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.28
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 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The IUPAC name of 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (CID 86066328) is 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.
What is the SMILES notation for 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The canonical SMILES for 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is CC(C)CCC(=O)N1CCSC1=S.
What is the InChIKey of 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The InChIKey is JEELMDGBLAPGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-7(2)3-4-8(11)10-5-6-13-9(10)12/h7H,3-6H2,1-2H3.
What are the key properties of 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one has a molecular weight of 217.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is sourced from PubChem (CID 86066328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).