2-(4-ethenylphenyl)propane-1,3-dithiol

C11H14S2 — CID 87508492

IUPAC2-(4-ethenylphenyl)propane-1,3-dithiol
SMILESC=Cc1ccc(C(CS)CS)cc1
InChIInChI=1S/C11H14S2/c1-2-9-3-5-10(6-4-9)11(7-12)8-13/h2-6,11-13H,1,7-8H2
InChIKeyMYEKCIOLKQWDSO-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.27
Rot. Bonds4

About 2-(4-ethenylphenyl)propane-1,3-dithiol

2-(4-ethenylphenyl)propane-1,3-dithiol (PubChem CID 87508492) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)propane-1,3-dithiol.

Molecular Properties

Compound Name2-(4-ethenylphenyl)propane-1,3-dithiol
PubChem CID87508492
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-(4-ethenylphenyl)propane-1,3-dithiol
SMILESC=Cc1ccc(C(CS)CS)cc1
InChIInChI=1S/C11H14S2/c1-2-9-3-5-10(6-4-9)11(7-12)8-13/h2-6,11-13H,1,7-8H2
InChIKeyMYEKCIOLKQWDSO-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)propane-1,3-dithiol?
The IUPAC name of 2-(4-ethenylphenyl)propane-1,3-dithiol (CID 87508492) is 2-(4-ethenylphenyl)propane-1,3-dithiol.
What is the SMILES notation for 2-(4-ethenylphenyl)propane-1,3-dithiol?
The canonical SMILES for 2-(4-ethenylphenyl)propane-1,3-dithiol is C=Cc1ccc(C(CS)CS)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)propane-1,3-dithiol?
The InChIKey is MYEKCIOLKQWDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-2-9-3-5-10(6-4-9)11(7-12)8-13/h2-6,11-13H,1,7-8H2.
What are the key properties of 2-(4-ethenylphenyl)propane-1,3-dithiol?
2-(4-ethenylphenyl)propane-1,3-dithiol has a molecular weight of 210.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)propane-1,3-dithiol is sourced from PubChem (CID 87508492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).