O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate

C8H12OS2 — CID 139619671

IUPACO-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate
SMILESC=CSCCOC(=S)C(=C)C
InChIInChI=1S/C8H12OS2/c1-4-11-6-5-9-8(10)7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyRNZANGUGNRWFPA-UHFFFAOYSA-N
MW188.32 g/mol
LogP2.78
Rot. Bonds5

About O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate

O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate (PubChem CID 139619671) has the molecular formula C8H12OS2 and a molecular weight of 188.32 g/mol. Its IUPAC name is O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate.

Molecular Properties

Compound NameO-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate
PubChem CID139619671
Molecular FormulaC8H12OS2
Molecular Weight188.32 g/mol
Exact Mass188.03
IUPAC NameO-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate
SMILESC=CSCCOC(=S)C(=C)C
InChIInChI=1S/C8H12OS2/c1-4-11-6-5-9-8(10)7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyRNZANGUGNRWFPA-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate?
The IUPAC name of O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate (CID 139619671) is O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate.
What is the SMILES notation for O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate?
The canonical SMILES for O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate is C=CSCCOC(=S)C(=C)C.
What is the InChIKey of O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate?
The InChIKey is RNZANGUGNRWFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS2/c1-4-11-6-5-9-8(10)7(2)3/h4H,1-2,5-6H2,3H3.
What are the key properties of O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate?
O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate has a molecular weight of 188.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethenylsulfanylethyl) 2-methylprop-2-enethioate is sourced from PubChem (CID 139619671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).