methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate

C12H16O2S — CID 10353592

IUPACmethyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
SMILESCOC(=O)[C@@H](C)[C@H](C)Sc1ccccc1
InChIInChI=1S/C12H16O2S/c1-9(12(13)14-3)10(2)15-11-7-5-4-6-8-11/h4-10H,1-3H3/t9-,10-/m0/s1
InChIKeyHFDNDDBYMHLLDY-UWVGGRQHSA-N
MW224.32 g/mol
LogP2.98
Rot. Bonds4

About methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate

methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate (PubChem CID 10353592) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
PubChem CID10353592
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
SMILESCOC(=O)[C@@H](C)[C@H](C)Sc1ccccc1
InChIInChI=1S/C12H16O2S/c1-9(12(13)14-3)10(2)15-11-7-5-4-6-8-11/h4-10H,1-3H3/t9-,10-/m0/s1
InChIKeyHFDNDDBYMHLLDY-UWVGGRQHSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425
methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
CID 100933052
methyl (2S,3S)-2-methyl-3-(2-trimethylsilylphenyl)sulfanylbutanoate
CID 11109246
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl 2-phenylsulfanylhexanoate
CID 12957041

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate?
The IUPAC name of methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate (CID 10353592) is methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate.
What is the SMILES notation for methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate?
The canonical SMILES for methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate is COC(=O)[C@@H](C)[C@H](C)Sc1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate?
The InChIKey is HFDNDDBYMHLLDY-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(12(13)14-3)10(2)15-11-7-5-4-6-8-11/h4-10H,1-3H3/t9-,10-/m0/s1.
What are the key properties of methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate?
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate has a molecular weight of 224.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate is sourced from PubChem (CID 10353592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).