1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one

C15H28OS2 — CID 115385863

IUPAC1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1SCCSC1CC
InChIInChI=1S/C15H28OS2/c1-3-5-6-7-8-9-10-13(16)15-14(4-2)17-11-12-18-15/h14-15H,3-12H2,1-2H3
InChIKeyWWGZVBMVCCGYIJ-UHFFFAOYSA-N
MW288.52 g/mol
LogP4.93
Rot. Bonds9

About 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one

1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one (PubChem CID 115385863) has the molecular formula C15H28OS2 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one
PubChem CID115385863
Molecular FormulaC15H28OS2
Molecular Weight288.52 g/mol
Exact Mass288.16
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1SCCSC1CC
InChIInChI=1S/C15H28OS2/c1-3-5-6-7-8-9-10-13(16)15-14(4-2)17-11-12-18-15/h14-15H,3-12H2,1-2H3
InChIKeyWWGZVBMVCCGYIJ-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one
CID 115385916
1-(thiolan-2-yl)heptan-1-one
CID 80621940
1-(thiolan-2-yl)dodecan-1-one
CID 65427493
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
1-cyclobutyldodecan-1-one
CID 115811550
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567
1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
CID 101388120
4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-one
CID 114854226
2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385935
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
1-cyclohexyldecan-1-one
CID 63409715

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one (CID 115385863) is 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one is CCCCCCCCC(=O)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one?
The InChIKey is WWGZVBMVCCGYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS2/c1-3-5-6-7-8-9-10-13(16)15-14(4-2)17-11-12-18-15/h14-15H,3-12H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one?
1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one has a molecular weight of 288.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one is sourced from PubChem (CID 115385863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).