ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate

C10H18O4S — CID 166445642

IUPACethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(SCCCO)C(C)=O
InChIInChI=1S/C10H18O4S/c1-4-14-9(13)10(3,8(2)12)15-7-5-6-11/h11H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyUYAYGYHZHJZJLD-JTQLQIEISA-N
MW234.32 g/mol
LogP1.01
Rot. Bonds7

About ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate

ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate (PubChem CID 166445642) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate
PubChem CID166445642
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Nameethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(SCCCO)C(C)=O
InChIInChI=1S/C10H18O4S/c1-4-14-9(13)10(3,8(2)12)15-7-5-6-11/h11H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyUYAYGYHZHJZJLD-JTQLQIEISA-N
XLogP1.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate (CID 166445642) is ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate is CCOC(=O)[C@@](C)(SCCCO)C(C)=O.
What is the InChIKey of ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate?
The InChIKey is UYAYGYHZHJZJLD-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-14-9(13)10(3,8(2)12)15-7-5-6-11/h11H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate?
ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate has a molecular weight of 234.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 166445642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).