S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate

C12H16OS3 — CID 10333459

IUPACS-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate
SMILESC=CC1=CC(SC(C)=O)CCC12SCCS2
InChIInChI=1S/C12H16OS3/c1-3-10-8-11(16-9(2)13)4-5-12(10)14-6-7-15-12/h3,8,11H,1,4-7H2,2H3
InChIKeyFLEGEGQIHDVTGU-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.72
Rot. Bonds2

About S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate

S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate (PubChem CID 10333459) has the molecular formula C12H16OS3 and a molecular weight of 272.46 g/mol. Its IUPAC name is S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate.

Molecular Properties

Compound NameS-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate
PubChem CID10333459
Molecular FormulaC12H16OS3
Molecular Weight272.46 g/mol
Exact Mass272.04
IUPAC NameS-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate
SMILESC=CC1=CC(SC(C)=O)CCC12SCCS2
InChIInChI=1S/C12H16OS3/c1-3-10-8-11(16-9(2)13)4-5-12(10)14-6-7-15-12/h3,8,11H,1,4-7H2,2H3
InChIKeyFLEGEGQIHDVTGU-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate?
The IUPAC name of S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate (CID 10333459) is S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate.
What is the SMILES notation for S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate?
The canonical SMILES for S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate is C=CC1=CC(SC(C)=O)CCC12SCCS2.
What is the InChIKey of S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate?
The InChIKey is FLEGEGQIHDVTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS3/c1-3-10-8-11(16-9(2)13)4-5-12(10)14-6-7-15-12/h3,8,11H,1,4-7H2,2H3.
What are the key properties of S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate?
S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate has a molecular weight of 272.46 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl) ethanethioate is sourced from PubChem (CID 10333459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).