methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate

C10H18O4S — CID 134931365

IUPACmethyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
SMILESCCSC(=O)[C@H](CC)[C@](C)(O)C(=O)OC
InChIInChI=1S/C10H18O4S/c1-5-7(8(11)15-6-2)10(3,13)9(12)14-4/h7,13H,5-6H2,1-4H3/t7-,10-/m0/s1
InChIKeyXDYCRHNVWLSVRW-XVKPBYJWSA-N
MW234.32 g/mol
LogP1.22
Rot. Bonds5

About methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate

methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate (PubChem CID 134931365) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
PubChem CID134931365
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
SMILESCCSC(=O)[C@H](CC)[C@](C)(O)C(=O)OC
InChIInChI=1S/C10H18O4S/c1-5-7(8(11)15-6-2)10(3,13)9(12)14-4/h7,13H,5-6H2,1-4H3/t7-,10-/m0/s1
InChIKeyXDYCRHNVWLSVRW-XVKPBYJWSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(S)-methyl 2-(1-(tert-butylthiocarbonyl)cyclopropyl)-2-hydroxypropanoate
CID 24747141
methyl (2S,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10890270
methyl (2R,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10922899
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
CID 11414719
methyl (2R)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 15626368
methyl (2S)-4-ethylsulfanyl-2-hydroxy-4-oxo-2-propan-2-ylbutanoate
CID 15626370
Methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 85304142
methyl (2S)-4-ethylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 100958215
methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958217
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958218
methyl (2S,3R)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958219
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
CID 100958224

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
The IUPAC name of methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate (CID 134931365) is methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate is CCSC(=O)[C@H](CC)[C@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
The InChIKey is XDYCRHNVWLSVRW-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H18O4S/c1-5-7(8(11)15-6-2)10(3,13)9(12)14-4/h7,13H,5-6H2,1-4H3/t7-,10-/m0/s1.
What are the key properties of methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate has a molecular weight of 234.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate is sourced from PubChem (CID 134931365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).