2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid

C19H20O3S — CID 20691400

IUPAC2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O)c(SCC(=O)c2ccccc2)c1C
InChIInChI=1S/C19H20O3S/c1-11-12(2)14(4)18(17(13(11)3)19(21)22)23-10-16(20)15-8-6-5-7-9-15/h5-9H,10H2,1-4H3,(H,21,22)
InChIKeyOMKBVSAZBOTGEF-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.59
Rot. Bonds5

About 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid

2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid (PubChem CID 20691400) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid
PubChem CID20691400
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O)c(SCC(=O)c2ccccc2)c1C
InChIInChI=1S/C19H20O3S/c1-11-12(2)14(4)18(17(13(11)3)19(21)22)23-10-16(20)15-8-6-5-7-9-15/h5-9H,10H2,1-4H3,(H,21,22)
InChIKeyOMKBVSAZBOTGEF-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
2-ethylsulfanyl-1-phenylethanone
CID 2776060
S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
CID 15577914
2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone
CID 91880309
2,3,4-trimethylnaphthalene-1-carboxylic acid
CID 14435026
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanone
CID 65142436
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 865794
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
(2-hydroxy-3,4,5,6-tetramethylphenyl)-phenylmethanone
CID 174405898
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid?
The IUPAC name of 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid (CID 20691400) is 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid is Cc1c(C)c(C)c(C(=O)O)c(SCC(=O)c2ccccc2)c1C.
What is the InChIKey of 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid?
The InChIKey is OMKBVSAZBOTGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-11-12(2)14(4)18(17(13(11)3)19(21)22)23-10-16(20)15-8-6-5-7-9-15/h5-9H,10H2,1-4H3,(H,21,22).
What are the key properties of 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid?
2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid has a molecular weight of 328.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid is sourced from PubChem (CID 20691400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).