2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol

C11H20OS — CID 166857452

IUPAC2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol
SMILESC=C(CC)C(OCCS)C(=C)CC
InChIInChI=1S/C11H20OS/c1-5-9(3)11(10(4)6-2)12-7-8-13/h11,13H,3-8H2,1-2H3
InChIKeyVOQNXSNOXSRSHF-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.23
Rot. Bonds7

About 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol

2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol (PubChem CID 166857452) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol.

Molecular Properties

Compound Name2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol
PubChem CID166857452
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol
SMILESC=C(CC)C(OCCS)C(=C)CC
InChIInChI=1S/C11H20OS/c1-5-9(3)11(10(4)6-2)12-7-8-13/h11,13H,3-8H2,1-2H3
InChIKeyVOQNXSNOXSRSHF-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol?
The IUPAC name of 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol (CID 166857452) is 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol.
What is the SMILES notation for 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol?
The canonical SMILES for 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol is C=C(CC)C(OCCS)C(=C)CC.
What is the InChIKey of 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol?
The InChIKey is VOQNXSNOXSRSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-5-9(3)11(10(4)6-2)12-7-8-13/h11,13H,3-8H2,1-2H3.
What are the key properties of 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol?
2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol has a molecular weight of 200.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylideneheptan-4-yloxy)ethanethiol is sourced from PubChem (CID 166857452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).