methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate

C13H18O3S — CID 577509

IUPACmethyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate
SMILESCOC(=O)C(SC)C(O)CCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-16-13(15)12(17-2)11(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3
InChIKeyLHZUIGMNPFIWFU-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.88
Rot. Bonds6

About methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate

methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate (PubChem CID 577509) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate
PubChem CID577509
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate
SMILESCOC(=O)C(SC)C(O)CCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-16-13(15)12(17-2)11(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3
InChIKeyLHZUIGMNPFIWFU-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
(R)-3-Hydroxy-5-phenylpentanoic acid
CID 11106233
(2-Carboxy-3-phenylpropyl)methylsulfodiimide
CID 5488091
(R)-2-Acetylthio-3-phenylpropionic Acid
CID 9813292
Ethyl 2,2-difluoro-3-hydroxy-5-phenylpentanoate
CID 14249550
5-Hydroxy-1-phenyloctan-3-one
CID 156011409
3-Heptanone, 5-hydroxy-7-phenyl-
CID 12142983
2-Methyl-3-methoxy-4-phenylbutyric acid
CID 53705398
(2S)-2-benzyl-3-[diamino(methyl)-lambda4-sulfanyl]propanoic acid
CID 23585827
3-Hydroxy-3-(2-phenylethyl)hexanoic acid
CID 10285942

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate?
The IUPAC name of methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate (CID 577509) is methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate?
The canonical SMILES for methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate is COC(=O)C(SC)C(O)CCc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate?
The InChIKey is LHZUIGMNPFIWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-16-13(15)12(17-2)11(14)9-8-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate?
methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate has a molecular weight of 254.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylsulfanyl-5-phenylpentanoate is sourced from PubChem (CID 577509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).