methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate

C17H16O3S — CID 135012045

IUPACmethyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@@H](C=O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(19)15(12-18)16(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-12,15-16H,1H3/t15-,16+/m0/s1
InChIKeyNOLZDIRHUMKWLW-JKSUJKDBSA-N
MW300.38 g/mol
LogP3.51
Rot. Bonds6

About methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate

methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate (PubChem CID 135012045) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate
PubChem CID135012045
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@@H](C=O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(19)15(12-18)16(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-12,15-16H,1H3/t15-,16+/m0/s1
InChIKeyNOLZDIRHUMKWLW-JKSUJKDBSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate 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

Ethyl 3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 4341559
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Tetramic acid, 76
CID 91899484
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
4-Phenyl-2-phenylsulfanylbutanal
CID 14224248
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate?
The IUPAC name of methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate (CID 135012045) is methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate is COC(=O)[C@@H](C=O)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate?
The InChIKey is NOLZDIRHUMKWLW-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-17(19)15(12-18)16(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-12,15-16H,1H3/t15-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate?
methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate has a molecular weight of 300.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate is sourced from PubChem (CID 135012045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).