S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate

C18H34OS — CID 155767458

IUPACS-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate
SMILESCCC(C)(C)CC/C=C(\CSC(C)=O)CC(C)(C)CC
InChIInChI=1S/C18H34OS/c1-8-17(4,5)12-10-11-16(14-20-15(3)19)13-18(6,7)9-2/h11H,8-10,12-14H2,1-7H3/b16-11-
InChIKeyZIALDKCBIFXTMQ-WJDWOHSUSA-N
MW298.54 g/mol
LogP6.24
Rot. Bonds9

About S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate

S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate (PubChem CID 155767458) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate
PubChem CID155767458
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC NameS-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate
SMILESCCC(C)(C)CC/C=C(\CSC(C)=O)CC(C)(C)CC
InChIInChI=1S/C18H34OS/c1-8-17(4,5)12-10-11-16(14-20-15(3)19)13-18(6,7)9-2/h11H,8-10,12-14H2,1-7H3/b16-11-
InChIKeyZIALDKCBIFXTMQ-WJDWOHSUSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate?
The IUPAC name of S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate (CID 155767458) is S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate.
What is the SMILES notation for S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate?
The canonical SMILES for S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate is CCC(C)(C)CC/C=C(\CSC(C)=O)CC(C)(C)CC.
What is the InChIKey of S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate?
The InChIKey is ZIALDKCBIFXTMQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H34OS/c1-8-17(4,5)12-10-11-16(14-20-15(3)19)13-18(6,7)9-2/h11H,8-10,12-14H2,1-7H3/b16-11-.
What are the key properties of S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate?
S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate has a molecular weight of 298.54 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate is sourced from PubChem (CID 155767458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).