O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate

C9H16OS — CID 174069418

IUPACO-[(E)-4,4-dimethylpent-2-enyl] ethanethioate
SMILESCC(=S)OC/C=C/C(C)(C)C
InChIInChI=1S/C9H16OS/c1-8(11)10-7-5-6-9(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyOYKJVLTVDUASKU-AATRIKPKSA-N
MW172.29 g/mol
LogP2.95
Rot. Bonds2

About O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate

O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate (PubChem CID 174069418) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate.

Molecular Properties

Compound NameO-[(E)-4,4-dimethylpent-2-enyl] ethanethioate
PubChem CID174069418
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameO-[(E)-4,4-dimethylpent-2-enyl] ethanethioate
SMILESCC(=S)OC/C=C/C(C)(C)C
InChIInChI=1S/C9H16OS/c1-8(11)10-7-5-6-9(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyOYKJVLTVDUASKU-AATRIKPKSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate?
The IUPAC name of O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate (CID 174069418) is O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate.
What is the SMILES notation for O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate?
The canonical SMILES for O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate is CC(=S)OC/C=C/C(C)(C)C.
What is the InChIKey of O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate?
The InChIKey is OYKJVLTVDUASKU-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(11)10-7-5-6-9(2,3)4/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate?
O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate has a molecular weight of 172.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E)-4,4-dimethylpent-2-enyl] ethanethioate is sourced from PubChem (CID 174069418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).