O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate

C12H22O2S2 — CID 138538954

IUPACO-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate
SMILESC=COC(CC(C)(C)CC)SC(=S)OCC
InChIInChI=1S/C12H22O2S2/c1-6-12(4,5)9-10(13-7-2)16-11(15)14-8-3/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyAIILBTSFFLRRJF-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.35
Rot. Bonds7

About O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate

O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate (PubChem CID 138538954) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate
PubChem CID138538954
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC NameO-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate
SMILESC=COC(CC(C)(C)CC)SC(=S)OCC
InChIInChI=1S/C12H22O2S2/c1-6-12(4,5)9-10(13-7-2)16-11(15)14-8-3/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyAIILBTSFFLRRJF-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate (CID 138538954) is O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate is C=COC(CC(C)(C)CC)SC(=S)OCC.
What is the InChIKey of O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate?
The InChIKey is AIILBTSFFLRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-6-12(4,5)9-10(13-7-2)16-11(15)14-8-3/h7,10H,2,6,8-9H2,1,3-5H3.
What are the key properties of O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate?
O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate has a molecular weight of 262.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (1-ethenoxy-3,3-dimethylpentyl)sulfanylmethanethioate is sourced from PubChem (CID 138538954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).