2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid

C9H18O4S — CID 105353371

IUPAC2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid
SMILESCCOCC(O)CSC(CC)C(=O)O
InChIInChI=1S/C9H18O4S/c1-3-8(9(11)12)14-6-7(10)5-13-4-2/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNLPORQSLDIAKPM-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.98
Rot. Bonds8

About 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid

2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid (PubChem CID 105353371) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid
PubChem CID105353371
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid
SMILESCCOCC(O)CSC(CC)C(=O)O
InChIInChI=1S/C9H18O4S/c1-3-8(9(11)12)14-6-7(10)5-13-4-2/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNLPORQSLDIAKPM-UHFFFAOYSA-N
XLogP0.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxy-3-propan-2-ylsulfanylpropan-2-ol
CID 63932975
(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid
CID 106442618
2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
CID 66102840
1-ethoxy-3-(2-methylbutylsulfanyl)propan-2-ol
CID 107751832
1-ethoxy-3-propylsulfanylpropan-2-ol
CID 63932362
5-ethoxy-2-ethoxycarbonyl-4-hydroxypentanoic acid
CID 103973534
2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid
CID 59705729
2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid
CID 64663169
6-ethoxy-3-ethyl-5-hydroxyhexan-2-one
CID 79428529
4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 63932512
2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
CID 105353061
5-(3-ethoxy-2-hydroxypropyl)sulfanylfuran-2-carboxylic acid
CID 63943925

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid (CID 105353371) is 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid is CCOCC(O)CSC(CC)C(=O)O.
What is the InChIKey of 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid?
The InChIKey is NLPORQSLDIAKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-8(9(11)12)14-6-7(10)5-13-4-2/h7-8,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid?
2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid is sourced from PubChem (CID 105353371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).