4-[2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid

Base Information

• Chemical Name: 4-[2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid
• CAS No.: 127697-57-8
• Molecular Formula: C21H22 O2 S
• Molecular Weight: 338.4632
• Pharos Ligand ID: K4FY17R65ZPH
• ChEMBL ID: CHEMBL73321
• Mol file: 127697-57-8.mol

Synonyms:SRI 7323-78;CHEMBL73321;127697-57-8;4-[2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid;SCHEMBL9007232;SCHEMBL9007238;BDBM50045271;4-[(E)-2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid

Chemical Property of 4-[2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid

Chemical Property:

• Vapor Pressure: 5.08E-11mmHg at 25°C
• Boiling Point: 505°C at 760 mmHg
• Flash Point: 259.2°C
• Density: 1.168g/cm³
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 338.13405111
• Heavy Atom Count: 24
• Complexity: 488

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC1=CC2=C(C=C1)SCCC2(C)C)C3=CC=C(C=C3)C(=O)O
• Isomeric SMILES: C/C(=C\C1=CC2=C(C=C1)SCCC2(C)C)/C3=CC=C(C=C3)C(=O)O

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