[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide

C31H27INPS2 — CID 45046730

IUPAC[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide
SMILESC=CCSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C31H27NPS2.HI/c1-3-23-34-31-29(32-30(35-31)25-21-19-24(2)20-22-25)33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h3-22H,1,23H2,2H3;1H/q+1;/p-1
InChIKeyWFGJTOQKFKQJNC-UHFFFAOYSA-M
MW635.58 g/mol
LogP4.02
Rot. Bonds8

About [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide

[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide (PubChem CID 45046730) has the molecular formula C31H27INPS2 and a molecular weight of 635.58 g/mol. Its IUPAC name is [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide
PubChem CID45046730
Molecular FormulaC31H27INPS2
Molecular Weight635.58 g/mol
Exact Mass635.04
IUPAC Name[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide
SMILESC=CCSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C31H27NPS2.HI/c1-3-23-34-31-29(32-30(35-31)25-21-19-24(2)20-22-25)33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h3-22H,1,23H2,2H3;1H/q+1;/p-1
InChIKeyWFGJTOQKFKQJNC-UHFFFAOYSA-M
XLogP4.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
The IUPAC name of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide (CID 45046730) is [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
The canonical SMILES for [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide is C=CCSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
The InChIKey is WFGJTOQKFKQJNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27NPS2.HI/c1-3-23-34-31-29(32-30(35-31)25-21-19-24(2)20-22-25)33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h3-22H,1,23H2,2H3;1H/q+1;/p-1.
What are the key properties of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide has a molecular weight of 635.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 45046730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).