methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate

C13H18O3S — CID 111753417

IUPACmethyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C[C@@H](O)CSCc1ccccc1C
InChIInChI=1S/C13H18O3S/c1-10-5-3-4-6-11(10)8-17-9-12(14)7-13(15)16-2/h3-6,12,14H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyXXOCWZRVWTZNKE-GFCCVEGCSA-N
MW254.35 g/mol
LogP2.15
Rot. Bonds6

About methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate

methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate (PubChem CID 111753417) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate
PubChem CID111753417
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C[C@@H](O)CSCc1ccccc1C
InChIInChI=1S/C13H18O3S/c1-10-5-3-4-6-11(10)8-17-9-12(14)7-13(15)16-2/h3-6,12,14H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyXXOCWZRVWTZNKE-GFCCVEGCSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate 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 (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
1-methoxy-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
CID 63928381
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
1-methoxy-N-methyl-3-[(2-methylphenyl)methylsulfanyl]propan-2-amine
CID 107511414
1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
CID 63902283
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
1-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 62771239
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
CID 54079299

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate (CID 111753417) is methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate is COC(=O)C[C@@H](O)CSCc1ccccc1C.
What is the InChIKey of methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate?
The InChIKey is XXOCWZRVWTZNKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-5-3-4-6-11(10)8-17-9-12(14)7-13(15)16-2/h3-6,12,14H,7-9H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate?
methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate has a molecular weight of 254.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 111753417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).