3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione

C16H13IS — CID 54161811

IUPAC3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione
SMILESCc1ccc(C=CC(=S)c2ccccc2)c(I)c1
InChIInChI=1S/C16H13IS/c1-12-7-8-13(15(17)11-12)9-10-16(18)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyOOYLLQXJOWMVDP-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.03
Rot. Bonds3

About 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione

3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione (PubChem CID 54161811) has the molecular formula C16H13IS and a molecular weight of 364.25 g/mol. Its IUPAC name is 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione
PubChem CID54161811
Molecular FormulaC16H13IS
Molecular Weight364.25 g/mol
Exact Mass363.98
IUPAC Name3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione
SMILESCc1ccc(C=CC(=S)c2ccccc2)c(I)c1
InChIInChI=1S/C16H13IS/c1-12-7-8-13(15(17)11-12)9-10-16(18)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyOOYLLQXJOWMVDP-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione?
The IUPAC name of 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione (CID 54161811) is 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione is Cc1ccc(C=CC(=S)c2ccccc2)c(I)c1.
What is the InChIKey of 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione?
The InChIKey is OOYLLQXJOWMVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IS/c1-12-7-8-13(15(17)11-12)9-10-16(18)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione?
3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione has a molecular weight of 364.25 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 54161811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).