ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate

C10H18O4S — CID 161497380

IUPACethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)[C@@H](CC)CO
InChIInChI=1S/C10H18O4S/c1-3-8(7-11)10(13)15-6-5-9(12)14-4-2/h8,11H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyCMUMSULTQVACRS-QMMMGPOBSA-N
MW234.32 g/mol
LogP1.22
Rot. Bonds7

About ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate

ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate (PubChem CID 161497380) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
PubChem CID161497380
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Nameethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)[C@@H](CC)CO
InChIInChI=1S/C10H18O4S/c1-3-8(7-11)10(13)15-6-5-9(12)14-4-2/h8,11H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyCMUMSULTQVACRS-QMMMGPOBSA-N
XLogP1.22
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 ≤ 51.22
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

ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate
CID 153288741
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
CID 86228258
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl 3-hydroxypropanoate
CID 160663371
ethyl 3-hydroxypropanoate;propane-1,2,3-triol
CID 161267681
ethyl 4-methylperoxycarbonylhexanoate
CID 175394453
ethyl 3-iodopropanoate
CID 10911297
CID 136749907
CID 136749907
ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate
CID 101098095
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate (CID 161497380) is ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate is CCOC(=O)CCSC(=O)[C@@H](CC)CO.
What is the InChIKey of ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate?
The InChIKey is CMUMSULTQVACRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O4S/c1-3-8(7-11)10(13)15-6-5-9(12)14-4-2/h8,11H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate?
ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate has a molecular weight of 234.32 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate is sourced from PubChem (CID 161497380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).