prop-2-enyl 2-methylpropanedithioate

C7H12S2 — CID 559977

IUPACprop-2-enyl 2-methylpropanedithioate
SMILESC=CCSC(=S)C(C)C
InChIInChI=1S/C7H12S2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyXTKZPWJOXDLPRJ-UHFFFAOYSA-N
MW160.31 g/mol
LogP2.89
Rot. Bonds3

About prop-2-enyl 2-methylpropanedithioate

prop-2-enyl 2-methylpropanedithioate (PubChem CID 559977) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is prop-2-enyl 2-methylpropanedithioate.

Molecular Properties

Compound Nameprop-2-enyl 2-methylpropanedithioate
PubChem CID559977
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Nameprop-2-enyl 2-methylpropanedithioate
SMILESC=CCSC(=S)C(C)C
InChIInChI=1S/C7H12S2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyXTKZPWJOXDLPRJ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methylpropanedithioate?
The IUPAC name of prop-2-enyl 2-methylpropanedithioate (CID 559977) is prop-2-enyl 2-methylpropanedithioate.
What is the SMILES notation for prop-2-enyl 2-methylpropanedithioate?
The canonical SMILES for prop-2-enyl 2-methylpropanedithioate is C=CCSC(=S)C(C)C.
What is the InChIKey of prop-2-enyl 2-methylpropanedithioate?
The InChIKey is XTKZPWJOXDLPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3.
What are the key properties of prop-2-enyl 2-methylpropanedithioate?
prop-2-enyl 2-methylpropanedithioate has a molecular weight of 160.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methylpropanedithioate is sourced from PubChem (CID 559977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).