1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one

C11H19NOS2 — CID 10868564

IUPAC1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C11H19NOS2/c1-2-3-4-5-6-7-10(13)12-8-9-15-11(12)14/h2-9H2,1H3
InChIKeyVCUPNWSUHSOTIT-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.21
Rot. Bonds6

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

1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one (PubChem CID 10868564) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one
PubChem CID10868564
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCSC1=S
InChIInChI=1S/C11H19NOS2/c1-2-3-4-5-6-7-10(13)12-8-9-15-11(12)14/h2-9H2,1H3
InChIKeyVCUPNWSUHSOTIT-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one (CID 10868564) is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one is CCCCCCCC(=O)N1CCSC1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one?
The InChIKey is VCUPNWSUHSOTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS2/c1-2-3-4-5-6-7-10(13)12-8-9-15-11(12)14/h2-9H2,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one?
1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one has a molecular weight of 245.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)octan-1-one is sourced from PubChem (CID 10868564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).