S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate

C12H20OS — CID 6438002

IUPACS-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate
SMILESCC(=O)SC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20OS/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyHRPHTQJOZFASCE-DHZHZOJOSA-N
MW212.36 g/mol
LogP3.96
Rot. Bonds5

About S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate

S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate (PubChem CID 6438002) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate.

Molecular Properties

Compound NameS-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate
PubChem CID6438002
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC NameS-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate
SMILESCC(=O)SC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20OS/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyHRPHTQJOZFASCE-DHZHZOJOSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.96
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-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate?
The IUPAC name of S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate (CID 6438002) is S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate.
What is the SMILES notation for S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate?
The canonical SMILES for S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate is CC(=O)SC/C=C(\C)CCC=C(C)C.
What is the InChIKey of S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate?
The InChIKey is HRPHTQJOZFASCE-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H20OS/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+.
What are the key properties of S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate?
S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate has a molecular weight of 212.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate is sourced from PubChem (CID 6438002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).