ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate

C10H20O3S — CID 82775235

IUPACethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
SMILESCCOC(=O)CC(O)CSCC(C)C
InChIInChI=1S/C10H20O3S/c1-4-13-10(12)5-9(11)7-14-6-8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyIAFSYLOWFZKMKA-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.69
Rot. Bonds7

About ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate

ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate (PubChem CID 82775235) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
PubChem CID82775235
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
SMILESCCOC(=O)CC(O)CSCC(C)C
InChIInChI=1S/C10H20O3S/c1-4-13-10(12)5-9(11)7-14-6-8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyIAFSYLOWFZKMKA-UHFFFAOYSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate
CID 82775959
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate
CID 103265433
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
ethyl 3-carbamoyloxybutanoate
CID 88785770
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
CID 82776433
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
ethyl 3-hydroxy-4-(2-methylpropoxyamino)butanoate
CID 103261561
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
1-methoxy-3-(2-methylpropylsulfanyl)propan-2-ol
CID 63928593

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate (CID 82775235) is ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate is CCOC(=O)CC(O)CSCC(C)C.
What is the InChIKey of ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate?
The InChIKey is IAFSYLOWFZKMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-13-10(12)5-9(11)7-14-6-8(2)3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate?
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate has a molecular weight of 220.33 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate is sourced from PubChem (CID 82775235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).