5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one

C8H13NOS2 — CID 87769768

IUPAC5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one
SMILESCC(=O)CCC(=S)N1CCSC1
InChIInChI=1S/C8H13NOS2/c1-7(10)2-3-8(11)9-4-5-12-6-9/h2-6H2,1H3
InChIKeyMVCSLYZKTXYUPA-UHFFFAOYSA-N
MW203.33 g/mol
LogP1.69
Rot. Bonds3

About 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one

5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one (PubChem CID 87769768) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one.

Molecular Properties

Compound Name5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one
PubChem CID87769768
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one
SMILESCC(=O)CCC(=S)N1CCSC1
InChIInChI=1S/C8H13NOS2/c1-7(10)2-3-8(11)9-4-5-12-6-9/h2-6H2,1H3
InChIKeyMVCSLYZKTXYUPA-UHFFFAOYSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.69
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 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one?
The IUPAC name of 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one (CID 87769768) is 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one.
What is the SMILES notation for 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one?
The canonical SMILES for 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one is CC(=O)CCC(=S)N1CCSC1.
What is the InChIKey of 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one?
The InChIKey is MVCSLYZKTXYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-7(10)2-3-8(11)9-4-5-12-6-9/h2-6H2,1H3.
What are the key properties of 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one?
5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one has a molecular weight of 203.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-5-(1,3-thiazolidin-3-yl)pentan-2-one is sourced from PubChem (CID 87769768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).