2-methylprop-2-enyl propanedithioate

C7H12S2 — CID 553018

IUPAC2-methylprop-2-enyl propanedithioate
SMILESC=C(C)CSC(=S)CC
InChIInChI=1S/C7H12S2/c1-4-7(8)9-5-6(2)3/h2,4-5H2,1,3H3
InChIKeyVUWCYVIJGHUWGF-UHFFFAOYSA-N
MW160.31 g/mol
LogP3.03
Rot. Bonds3

About 2-methylprop-2-enyl propanedithioate

2-methylprop-2-enyl propanedithioate (PubChem CID 553018) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 2-methylprop-2-enyl propanedithioate.

Molecular Properties

Compound Name2-methylprop-2-enyl propanedithioate
PubChem CID553018
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name2-methylprop-2-enyl propanedithioate
SMILESC=C(C)CSC(=S)CC
InChIInChI=1S/C7H12S2/c1-4-7(8)9-5-6(2)3/h2,4-5H2,1,3H3
InChIKeyVUWCYVIJGHUWGF-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylprop-2-enyl propanedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl propanedithioate?
The IUPAC name of 2-methylprop-2-enyl propanedithioate (CID 553018) is 2-methylprop-2-enyl propanedithioate.
What is the SMILES notation for 2-methylprop-2-enyl propanedithioate?
The canonical SMILES for 2-methylprop-2-enyl propanedithioate is C=C(C)CSC(=S)CC.
What is the InChIKey of 2-methylprop-2-enyl propanedithioate?
The InChIKey is VUWCYVIJGHUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-4-7(8)9-5-6(2)3/h2,4-5H2,1,3H3.
What are the key properties of 2-methylprop-2-enyl propanedithioate?
2-methylprop-2-enyl propanedithioate has a molecular weight of 160.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl propanedithioate is sourced from PubChem (CID 553018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).