2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid

C7H14O3S — CID 22000011

IUPAC2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCO)C(=O)O
InChIInChI=1S/C7H14O3S/c1-5(2)6(7(9)10)11-4-3-8/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyZXADQZHTFWEXCK-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.82
Rot. Bonds5

About 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid

2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid (PubChem CID 22000011) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid
PubChem CID22000011
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCO)C(=O)O
InChIInChI=1S/C7H14O3S/c1-5(2)6(7(9)10)11-4-3-8/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyZXADQZHTFWEXCK-UHFFFAOYSA-N
XLogP0.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Thiolane-3-carboxylic acid
CID 13581851
2-(Ethylsulfanyl)-3-methylbutanoic acid
CID 43188404
(3R)-thiolane-3-carboxylic acid
CID 13581852
2-Methyl-3-(methylthio)butanoic acid
CID 13952297
4-(3-Hydroxypropylsulfanyl)butanoic acid
CID 64981506
Methyl 3-[(2-hydroxyethyl)thio]isobutyrate
CID 43617349
2-(3-Fluoropropylsulfanyl)-3-methylbutanoic acid
CID 87341410
5-Hydroxythiolane-3-carboxylic acid
CID 154826534
(3S,5R)-5-hydroxythiolane-3-carboxylic acid
CID 154826535
(3S,5S)-5-hydroxythiolane-3-carboxylic acid
CID 154826536
Methyl 4-(2-hydroxyethylsulfanyl)butanoate
CID 14792215
3-Methyl-2-(methylthio)butanoic acid
CID 59083681

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid (CID 22000011) is 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid is CC(C)C(SCCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid?
The InChIKey is ZXADQZHTFWEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5(2)6(7(9)10)11-4-3-8/h5-6,8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid?
2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid has a molecular weight of 178.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 22000011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).