O-(3-methylbut-3-enyl) methylsulfanylmethanethioate

C7H12OS2 — CID 10419720

IUPACO-(3-methylbut-3-enyl) methylsulfanylmethanethioate
SMILESC=C(C)CCOC(=S)SC
InChIInChI=1S/C7H12OS2/c1-6(2)4-5-8-7(9)10-3/h1,4-5H2,2-3H3
InChIKeyHJAYHUSQTGMYTB-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.62
Rot. Bonds3

About O-(3-methylbut-3-enyl) methylsulfanylmethanethioate

O-(3-methylbut-3-enyl) methylsulfanylmethanethioate (PubChem CID 10419720) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is O-(3-methylbut-3-enyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(3-methylbut-3-enyl) methylsulfanylmethanethioate
PubChem CID10419720
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC NameO-(3-methylbut-3-enyl) methylsulfanylmethanethioate
SMILESC=C(C)CCOC(=S)SC
InChIInChI=1S/C7H12OS2/c1-6(2)4-5-8-7(9)10-3/h1,4-5H2,2-3H3
InChIKeyHJAYHUSQTGMYTB-UHFFFAOYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.62
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-(3-methylbut-3-enyl) methylsulfanylmethanethioate?
The IUPAC name of O-(3-methylbut-3-enyl) methylsulfanylmethanethioate (CID 10419720) is O-(3-methylbut-3-enyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(3-methylbut-3-enyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(3-methylbut-3-enyl) methylsulfanylmethanethioate is C=C(C)CCOC(=S)SC.
What is the InChIKey of O-(3-methylbut-3-enyl) methylsulfanylmethanethioate?
The InChIKey is HJAYHUSQTGMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-6(2)4-5-8-7(9)10-3/h1,4-5H2,2-3H3.
What are the key properties of O-(3-methylbut-3-enyl) methylsulfanylmethanethioate?
O-(3-methylbut-3-enyl) methylsulfanylmethanethioate has a molecular weight of 176.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methylbut-3-enyl) methylsulfanylmethanethioate is sourced from PubChem (CID 10419720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).