O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate

C8H14OS2 — CID 175072473

IUPACO-(2-methylpropyl) prop-2-enylsulfanylmethanethioate
SMILESC=CCSC(=S)OCC(C)C
InChIInChI=1S/C8H14OS2/c1-4-5-11-8(10)9-6-7(2)3/h4,7H,1,5-6H2,2-3H3
InChIKeyQNODWIVHOSRVTG-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.86
Rot. Bonds4

About O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate

O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate (PubChem CID 175072473) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-methylpropyl) prop-2-enylsulfanylmethanethioate
PubChem CID175072473
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC NameO-(2-methylpropyl) prop-2-enylsulfanylmethanethioate
SMILESC=CCSC(=S)OCC(C)C
InChIInChI=1S/C8H14OS2/c1-4-5-11-8(10)9-6-7(2)3/h4,7H,1,5-6H2,2-3H3
InChIKeyQNODWIVHOSRVTG-UHFFFAOYSA-N
XLogP2.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methylpropyl) prop-2-enylsulfanylmethanethioate?
The IUPAC name of O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate (CID 175072473) is O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate.
What is the SMILES notation for O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate?
The canonical SMILES for O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate is C=CCSC(=S)OCC(C)C.
What is the InChIKey of O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate?
The InChIKey is QNODWIVHOSRVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-4-5-11-8(10)9-6-7(2)3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate?
O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate has a molecular weight of 190.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylpropyl) prop-2-enylsulfanylmethanethioate is sourced from PubChem (CID 175072473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).