1-butyl-2-sulfanylideneazecan-4-one

C13H23NOS — CID 101180238

IUPAC1-butyl-2-sulfanylideneazecan-4-one
SMILESCCCCN1CCCCCCC(=O)CC1=S
InChIInChI=1S/C13H23NOS/c1-2-3-9-14-10-7-5-4-6-8-12(15)11-13(14)16/h2-11H2,1H3
InChIKeyIADMEHNUFLNMIQ-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.34
Rot. Bonds3

About 1-butyl-2-sulfanylideneazecan-4-one

1-butyl-2-sulfanylideneazecan-4-one (PubChem CID 101180238) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-butyl-2-sulfanylideneazecan-4-one.

Molecular Properties

Compound Name1-butyl-2-sulfanylideneazecan-4-one
PubChem CID101180238
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name1-butyl-2-sulfanylideneazecan-4-one
SMILESCCCCN1CCCCCCC(=O)CC1=S
InChIInChI=1S/C13H23NOS/c1-2-3-9-14-10-7-5-4-6-8-12(15)11-13(14)16/h2-11H2,1H3
InChIKeyIADMEHNUFLNMIQ-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.34
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-sulfanylideneazecan-4-one?
The IUPAC name of 1-butyl-2-sulfanylideneazecan-4-one (CID 101180238) is 1-butyl-2-sulfanylideneazecan-4-one.
What is the SMILES notation for 1-butyl-2-sulfanylideneazecan-4-one?
The canonical SMILES for 1-butyl-2-sulfanylideneazecan-4-one is CCCCN1CCCCCCC(=O)CC1=S.
What is the InChIKey of 1-butyl-2-sulfanylideneazecan-4-one?
The InChIKey is IADMEHNUFLNMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-2-3-9-14-10-7-5-4-6-8-12(15)11-13(14)16/h2-11H2,1H3.
What are the key properties of 1-butyl-2-sulfanylideneazecan-4-one?
1-butyl-2-sulfanylideneazecan-4-one has a molecular weight of 241.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-sulfanylideneazecan-4-one is sourced from PubChem (CID 101180238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).