S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate

C13H22OS3 — CID 87502224

IUPACS-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate
SMILESC=CCSC(=O)CSSC(CC=C)CCCC
InChIInChI=1S/C13H22OS3/c1-4-7-9-12(8-5-2)17-16-11-13(14)15-10-6-3/h5-6,12H,2-4,7-11H2,1H3
InChIKeyPFMMRJPZSFKSPC-UHFFFAOYSA-N
MW290.52 g/mol
LogP4.95
Rot. Bonds11

About S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate

S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate (PubChem CID 87502224) has the molecular formula C13H22OS3 and a molecular weight of 290.52 g/mol. Its IUPAC name is S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate.

Molecular Properties

Compound NameS-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate
PubChem CID87502224
Molecular FormulaC13H22OS3
Molecular Weight290.52 g/mol
Exact Mass290.08
IUPAC NameS-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate
SMILESC=CCSC(=O)CSSC(CC=C)CCCC
InChIInChI=1S/C13H22OS3/c1-4-7-9-12(8-5-2)17-16-11-13(14)15-10-6-3/h5-6,12H,2-4,7-11H2,1H3
InChIKeyPFMMRJPZSFKSPC-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate?
The IUPAC name of S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate (CID 87502224) is S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate.
What is the SMILES notation for S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate?
The canonical SMILES for S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate is C=CCSC(=O)CSSC(CC=C)CCCC.
What is the InChIKey of S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate?
The InChIKey is PFMMRJPZSFKSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS3/c1-4-7-9-12(8-5-2)17-16-11-13(14)15-10-6-3/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate?
S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate has a molecular weight of 290.52 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate is sourced from PubChem (CID 87502224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).