4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one

C11H17NOS — CID 141292545

IUPAC4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one
SMILESCCCCCCC1=CC(=O)N(C)C1=S
InChIInChI=1S/C11H17NOS/c1-3-4-5-6-7-9-8-10(13)12(2)11(9)14/h8H,3-7H2,1-2H3
InChIKeyWSRFKHQCQYFPCH-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.68
Rot. Bonds5

About 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one

4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one (PubChem CID 141292545) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one.

Molecular Properties

Compound Name4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one
PubChem CID141292545
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one
SMILESCCCCCCC1=CC(=O)N(C)C1=S
InChIInChI=1S/C11H17NOS/c1-3-4-5-6-7-9-8-10(13)12(2)11(9)14/h8H,3-7H2,1-2H3
InChIKeyWSRFKHQCQYFPCH-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one?
The IUPAC name of 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one (CID 141292545) is 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one.
What is the SMILES notation for 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one?
The canonical SMILES for 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one is CCCCCCC1=CC(=O)N(C)C1=S.
What is the InChIKey of 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one?
The InChIKey is WSRFKHQCQYFPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-3-4-5-6-7-9-8-10(13)12(2)11(9)14/h8H,3-7H2,1-2H3.
What are the key properties of 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one?
4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one has a molecular weight of 211.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one is sourced from PubChem (CID 141292545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).