1-butyl-2-sulfanylideneazonan-4-one

C12H21NOS — CID 101180234

IUPAC1-butyl-2-sulfanylideneazonan-4-one
SMILESCCCCN1CCCCCC(=O)CC1=S
InChIInChI=1S/C12H21NOS/c1-2-3-8-13-9-6-4-5-7-11(14)10-12(13)15/h2-10H2,1H3
InChIKeyOOGSPNLHWFWCLE-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.95
Rot. Bonds3

About 1-butyl-2-sulfanylideneazonan-4-one

1-butyl-2-sulfanylideneazonan-4-one (PubChem CID 101180234) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-butyl-2-sulfanylideneazonan-4-one.

Molecular Properties

Compound Name1-butyl-2-sulfanylideneazonan-4-one
PubChem CID101180234
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name1-butyl-2-sulfanylideneazonan-4-one
SMILESCCCCN1CCCCCC(=O)CC1=S
InChIInChI=1S/C12H21NOS/c1-2-3-8-13-9-6-4-5-7-11(14)10-12(13)15/h2-10H2,1H3
InChIKeyOOGSPNLHWFWCLE-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-butyl-2-sulfanylideneazonan-4-one?
The IUPAC name of 1-butyl-2-sulfanylideneazonan-4-one (CID 101180234) is 1-butyl-2-sulfanylideneazonan-4-one.
What is the SMILES notation for 1-butyl-2-sulfanylideneazonan-4-one?
The canonical SMILES for 1-butyl-2-sulfanylideneazonan-4-one is CCCCN1CCCCCC(=O)CC1=S.
What is the InChIKey of 1-butyl-2-sulfanylideneazonan-4-one?
The InChIKey is OOGSPNLHWFWCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-2-3-8-13-9-6-4-5-7-11(14)10-12(13)15/h2-10H2,1H3.
What are the key properties of 1-butyl-2-sulfanylideneazonan-4-one?
1-butyl-2-sulfanylideneazonan-4-one has a molecular weight of 227.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-sulfanylideneazonan-4-one is sourced from PubChem (CID 101180234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).