ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate

C13H24O4S — CID 11254400

IUPACethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
SMILESCCOC(=O)[C@@](C)(O)[C@H](CC(C)C)C(=O)SCC
InChIInChI=1S/C13H24O4S/c1-6-17-12(15)13(5,16)10(8-9(3)4)11(14)18-7-2/h9-10,16H,6-8H2,1-5H3/t10-,13+/m1/s1
InChIKeyCGOVQAZNJNWSCI-MFKMUULPSA-N
MW276.40 g/mol
LogP2.24
Rot. Bonds7

About ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate

ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate (PubChem CID 11254400) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
PubChem CID11254400
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Nameethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
SMILESCCOC(=O)[C@@](C)(O)[C@H](CC(C)C)C(=O)SCC
InChIInChI=1S/C13H24O4S/c1-6-17-12(15)13(5,16)10(8-9(3)4)11(14)18-7-2/h9-10,16H,6-8H2,1-5H3/t10-,13+/m1/s1
InChIKeyCGOVQAZNJNWSCI-MFKMUULPSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.24
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

ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
CID 11414719
methyl (2S)-4-ethylsulfanyl-2-hydroxy-4-oxo-2-propan-2-ylbutanoate
CID 15626370
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
CID 100958224
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
CID 101214568
methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134930714
methyl (2S,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134931363
methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134931365
methyl (2R)-2-[(2S)-1-ethylsulfanyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanoate
CID 134931699
methyl (2R,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
CID 134931700
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134995474
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
CID 134995771
methyl (2S)-2-[(2S)-1-ethylsulfanyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanoate
CID 134995920

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
The IUPAC name of ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate (CID 11254400) is ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate.
What is the SMILES notation for ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
The canonical SMILES for ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate is CCOC(=O)[C@@](C)(O)[C@H](CC(C)C)C(=O)SCC.
What is the InChIKey of ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
The InChIKey is CGOVQAZNJNWSCI-MFKMUULPSA-N. The full InChI is InChI=1S/C13H24O4S/c1-6-17-12(15)13(5,16)10(8-9(3)4)11(14)18-7-2/h9-10,16H,6-8H2,1-5H3/t10-,13+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate?
ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate has a molecular weight of 276.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate is sourced from PubChem (CID 11254400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).