methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate

C18H20O2S — CID 175604387

IUPACmethyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(Sc1ccc(C)cc1)c1cc(C)cc(C)c1
InChIInChI=1S/C18H20O2S/c1-12-5-7-16(8-6-12)21-17(18(19)20-4)15-10-13(2)9-14(3)11-15/h5-11,17H,1-4H3
InChIKeyKLINLVSXVWFGME-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.62
Rot. Bonds4

About methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate

methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate (PubChem CID 175604387) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate
PubChem CID175604387
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(Sc1ccc(C)cc1)c1cc(C)cc(C)c1
InChIInChI=1S/C18H20O2S/c1-12-5-7-16(8-6-12)21-17(18(19)20-4)15-10-13(2)9-14(3)11-15/h5-11,17H,1-4H3
InChIKeyKLINLVSXVWFGME-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate 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

methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66066407
3-methyl-2-(4-methylphenyl)sulfanylbutanehydrazide
CID 63580962
methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate
CID 157389994
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
CID 64709686
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991491
methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
CID 59378638
methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
CID 154759578
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate (CID 175604387) is methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate is COC(=O)C(Sc1ccc(C)cc1)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is KLINLVSXVWFGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-12-5-7-16(8-6-12)21-17(18(19)20-4)15-10-13(2)9-14(3)11-15/h5-11,17H,1-4H3.
What are the key properties of methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate?
methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 300.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 175604387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).