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

C14H24O3S — CID 118437129

IUPAC(3-acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate
SMILESCC(=O)OCCC(C)(CCC=C(C)C)SC(C)=O
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
LogP3.72
Rot. Bonds7

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(=O)OCCC(C)(CCC=C(C)C)SC(C)=O
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
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.72
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'}

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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(=O)OCCC(C)(CCC=C(C)C)SC(C)=O.
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 3.72, 7 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).