1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene

C16H15IS — CID 139659074

IUPAC1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene
SMILESC=C(C)c1ccc(CSc2cccc(I)c2)cc1
InChIInChI=1S/C16H15IS/c1-12(2)14-8-6-13(7-9-14)11-18-16-5-3-4-15(17)10-16/h3-10H,1,11H2,2H3
InChIKeyIWHGGAJJYLPYDI-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.62
Rot. Bonds4

About 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene

1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene (PubChem CID 139659074) has the molecular formula C16H15IS and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene
PubChem CID139659074
Molecular FormulaC16H15IS
Molecular Weight366.27 g/mol
Exact Mass365.99
IUPAC Name1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene
SMILESC=C(C)c1ccc(CSc2cccc(I)c2)cc1
InChIInChI=1S/C16H15IS/c1-12(2)14-8-6-13(7-9-14)11-18-16-5-3-4-15(17)10-16/h3-10H,1,11H2,2H3
InChIKeyIWHGGAJJYLPYDI-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene 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 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene?
The IUPAC name of 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene (CID 139659074) is 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene.
What is the SMILES notation for 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene?
The canonical SMILES for 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene is C=C(C)c1ccc(CSc2cccc(I)c2)cc1.
What is the InChIKey of 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene?
The InChIKey is IWHGGAJJYLPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IS/c1-12(2)14-8-6-13(7-9-14)11-18-16-5-3-4-15(17)10-16/h3-10H,1,11H2,2H3.
What are the key properties of 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene?
1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene has a molecular weight of 366.27 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene is sourced from PubChem (CID 139659074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).