2-methylprop-1-enyl propanedithioate

C7H12S2 — CID 553212

IUPAC2-methylprop-1-enyl propanedithioate
SMILESCCC(=S)SC=C(C)C
InChIInChI=1S/C7H12S2/c1-4-7(8)9-5-6(2)3/h5H,4H2,1-3H3
InChIKeyZYCGXDKSYIFRNC-UHFFFAOYSA-N
MW160.31 g/mol
LogP3.38
Rot. Bonds2

About 2-methylprop-1-enyl propanedithioate

2-methylprop-1-enyl propanedithioate (PubChem CID 553212) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 2-methylprop-1-enyl propanedithioate.

Molecular Properties

Compound Name2-methylprop-1-enyl propanedithioate
PubChem CID553212
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name2-methylprop-1-enyl propanedithioate
SMILESCCC(=S)SC=C(C)C
InChIInChI=1S/C7H12S2/c1-4-7(8)9-5-6(2)3/h5H,4H2,1-3H3
InChIKeyZYCGXDKSYIFRNC-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-enyl propanedithioate?
The IUPAC name of 2-methylprop-1-enyl propanedithioate (CID 553212) is 2-methylprop-1-enyl propanedithioate.
What is the SMILES notation for 2-methylprop-1-enyl propanedithioate?
The canonical SMILES for 2-methylprop-1-enyl propanedithioate is CCC(=S)SC=C(C)C.
What is the InChIKey of 2-methylprop-1-enyl propanedithioate?
The InChIKey is ZYCGXDKSYIFRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-4-7(8)9-5-6(2)3/h5H,4H2,1-3H3.
What are the key properties of 2-methylprop-1-enyl propanedithioate?
2-methylprop-1-enyl propanedithioate has a molecular weight of 160.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl propanedithioate is sourced from PubChem (CID 553212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).