S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate

C8H14OS3 — CID 19761587

IUPACS-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate
SMILESC=CC(=O)SC(C)SCCSC
InChIInChI=1S/C8H14OS3/c1-4-8(9)12-7(2)11-6-5-10-3/h4,7H,1,5-6H2,2-3H3
InChIKeyAECJHOABWCABDH-UHFFFAOYSA-N
MW222.40 g/mol
LogP2.87
Rot. Bonds6

About S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate

S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate (PubChem CID 19761587) has the molecular formula C8H14OS3 and a molecular weight of 222.40 g/mol. Its IUPAC name is S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate
PubChem CID19761587
Molecular FormulaC8H14OS3
Molecular Weight222.40 g/mol
Exact Mass222.02
IUPAC NameS-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate
SMILESC=CC(=O)SC(C)SCCSC
InChIInChI=1S/C8H14OS3/c1-4-8(9)12-7(2)11-6-5-10-3/h4,7H,1,5-6H2,2-3H3
InChIKeyAECJHOABWCABDH-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate?
The IUPAC name of S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate (CID 19761587) is S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate.
What is the SMILES notation for S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate?
The canonical SMILES for S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate is C=CC(=O)SC(C)SCCSC.
What is the InChIKey of S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate?
The InChIKey is AECJHOABWCABDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS3/c1-4-8(9)12-7(2)11-6-5-10-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate?
S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate has a molecular weight of 222.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-methylsulfanylethylsulfanyl)ethyl] prop-2-enethioate is sourced from PubChem (CID 19761587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).