3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

C11H19NOS2 — CID 13321106

IUPAC3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)CSC1=S
InChIInChI=1S/C11H19NOS2/c1-2-3-4-5-6-7-8-12-10(13)9-15-11(12)14/h2-9H2,1H3
InChIKeyGAPXBQVOJNAKKG-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.21
Rot. Bonds7

About 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 13321106) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID13321106
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCN1C(=O)CSC1=S
InChIInChI=1S/C11H19NOS2/c1-2-3-4-5-6-7-8-12-10(13)9-15-11(12)14/h2-9H2,1H3
InChIKeyGAPXBQVOJNAKKG-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-2-thio-4-thiazolidinone
CID 88926
Rhodanine, 3-cyclohexyl-
CID 95740
2-Thiazolidinethione, 3-(1-oxohexadecyl)-
CID 10021262
1-(2-Sulfanylidene-1,3-thiazolidin-3-yl)hexan-1-one
CID 12675044
2-Thiazolidinethione, 3-(1-oxooctyl)-
CID 10868564
1-(2-Heptyl-1,3-thiazolidin-3-yl)ethanone
CID 170854510
2-Methyl-3-pentyl-1,3-thiazolidin-4-one
CID 11586417
3-Heptyl-2-thioxo-1,3-thiazolidin-4-one
CID 3812354
2-Thiazolidinethione, 3-(1-oxooctadecyl)-
CID 9977400
2-Thiazolidinethione, 3-(1-oxododecyl)-
CID 11001114
3-Pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 12220059
3-Hexyl-2-thioxo-1,3-thiazolidin-4-one
CID 12220061

Frequently Asked Questions

What is the IUPAC name of 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 13321106) is 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)CSC1=S.
What is the InChIKey of 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GAPXBQVOJNAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS2/c1-2-3-4-5-6-7-8-12-10(13)9-15-11(12)14/h2-9H2,1H3.
What are the key properties of 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?
3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 245.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 13321106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).