ethyl 3-hydroxy-2-methylsulfanylbutanoate

C7H14O3S — CID 584136

IUPACethyl 3-hydroxy-2-methylsulfanylbutanoate
SMILESCCOC(=O)C(SC)C(C)O
InChIInChI=1S/C7H14O3S/c1-4-10-7(9)6(11-3)5(2)8/h5-6,8H,4H2,1-3H3
InChIKeyHFEDWPOEYLSJNY-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.66
Rot. Bonds4

About ethyl 3-hydroxy-2-methylsulfanylbutanoate

ethyl 3-hydroxy-2-methylsulfanylbutanoate (PubChem CID 584136) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-methylsulfanylbutanoate
PubChem CID584136
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Nameethyl 3-hydroxy-2-methylsulfanylbutanoate
SMILESCCOC(=O)C(SC)C(C)O
InChIInChI=1S/C7H14O3S/c1-4-10-7(9)6(11-3)5(2)8/h5-6,8H,4H2,1-3H3
InChIKeyHFEDWPOEYLSJNY-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-Oxathian-2-yl)acetic acid
CID 83669412
(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366
4-Acetylthio-3-hydroxybutanoic acid
CID 89709405
methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate
CID 15161677
alpha-Keto-gamma-(methylthio)hydroxylbutyric acid
CID 16725725
5-Dimethylsulfonio 3-hydroxypentanoate
CID 73835984
(2-Sulfanylacetyl) 3-hydroxybutanoate
CID 90896605
ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate
CID 134986073
2-Fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
CID 79366625
Ethyl 2-fluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 79367299
4-t-Butylthio-3-hydroxybutyric acid, methyl ester
CID 545420

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-methylsulfanylbutanoate?
The IUPAC name of ethyl 3-hydroxy-2-methylsulfanylbutanoate (CID 584136) is ethyl 3-hydroxy-2-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-methylsulfanylbutanoate?
The canonical SMILES for ethyl 3-hydroxy-2-methylsulfanylbutanoate is CCOC(=O)C(SC)C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-methylsulfanylbutanoate?
The InChIKey is HFEDWPOEYLSJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-10-7(9)6(11-3)5(2)8/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-2-methylsulfanylbutanoate?
ethyl 3-hydroxy-2-methylsulfanylbutanoate has a molecular weight of 178.25 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-methylsulfanylbutanoate is sourced from PubChem (CID 584136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).