3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one

C12H19NOS — CID 90896354

IUPAC3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one
SMILESCCCCCCC(C)=C1CC(=S)NC1=O
InChIInChI=1S/C12H19NOS/c1-3-4-5-6-7-9(2)10-8-11(15)13-12(10)14/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyQIAOHVZIJJQKPK-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.12
Rot. Bonds5

About 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one

3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one (PubChem CID 90896354) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one
PubChem CID90896354
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one
SMILESCCCCCCC(C)=C1CC(=S)NC1=O
InChIInChI=1S/C12H19NOS/c1-3-4-5-6-7-9(2)10-8-11(15)13-12(10)14/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyQIAOHVZIJJQKPK-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-octan-2-ylidene-1,3-thiazolidine-2,4-dione
CID 131864384
nonan-2-ylidenecyclopropane
CID 11446546
heptan-2-ylidenecyclopropane
CID 123254975
undecan-2-ylidenecyclobutane
CID 123541607
heptane;propan-2-imine
CID 142132555
3-heptylidenepyrrolidine-2,5-dione
CID 141176728
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496

Frequently Asked Questions

What is the IUPAC name of 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one (CID 90896354) is 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one is CCCCCCC(C)=C1CC(=S)NC1=O.
What is the InChIKey of 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is QIAOHVZIJJQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-4-5-6-7-9(2)10-8-11(15)13-12(10)14/h3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one?
3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 225.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 90896354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).