(3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate

C14H24O3S — CID 118437129

IUPAC(3-acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate
SMILESCC(=CCCC(C)(CCOC(=O)C)SC(=O)C)C
InChIInChI=1S/C14H24O3S/c1-11(2)7-6-8-14(5,18-13(4)16)9-10-17-12(3)15/h7H,6,8-10H2,1-5H3
InChIKeyVLBYLLRHKGBNLU-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.50
Rot. Bonds9

About (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate

(3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate (PubChem CID 118437129) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is (3-acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate.

Molecular Properties

Compound Name(3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate
PubChem CID118437129
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name(3-acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate
SMILESCC(=CCCC(C)(CCOC(=O)C)SC(=O)C)C
InChIInChI=1S/C14H24O3S/c1-11(2)7-6-8-14(5,18-13(4)16)9-10-17-12(3)15/h7H,6,8-10H2,1-5H3
InChIKeyVLBYLLRHKGBNLU-UHFFFAOYSA-N
XLogP3.50
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity319

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate?
The IUPAC name of (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate (CID 118437129) is (3-acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate.
What is the SMILES notation for (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate?
The canonical SMILES for (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate is CC(=CCCC(C)(CCOC(=O)C)SC(=O)C)C.
What is the InChIKey of (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate?
The InChIKey is VLBYLLRHKGBNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-11(2)7-6-8-14(5,18-13(4)16)9-10-17-12(3)15/h7H,6,8-10H2,1-5H3.
What are the key properties of (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate?
(3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate has a molecular weight of 272.41 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate is sourced from PubChem (CID 118437129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).