2-(1-hydroxyethylsulfanyl)butanoic acid

C6H12O3S — CID 19078222

IUPAC2-(1-hydroxyethylsulfanyl)butanoic acid
SMILESCCC(SC(C)O)C(=O)O
InChIInChI=1S/C6H12O3S/c1-3-5(6(8)9)10-4(2)7/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKeySJULOWCOOYDRSP-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.92
Rot. Bonds4

About 2-(1-hydroxyethylsulfanyl)butanoic acid

2-(1-hydroxyethylsulfanyl)butanoic acid (PubChem CID 19078222) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(1-hydroxyethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethylsulfanyl)butanoic acid
PubChem CID19078222
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-(1-hydroxyethylsulfanyl)butanoic acid
SMILESCCC(SC(C)O)C(=O)O
InChIInChI=1S/C6H12O3S/c1-3-5(6(8)9)10-4(2)7/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKeySJULOWCOOYDRSP-UHFFFAOYSA-N
XLogP0.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxyethylsulfanyl)butanedioic acid
CID 174718817
2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
CID 105353104
2-but-3-en-2-ylsulfanylbutanoic acid
CID 105352849
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353041
2-(2-nitropentan-3-ylsulfanyl)butanoic acid
CID 172922144
2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353072
2-undecylsulfanylbutanoic acid
CID 175534549
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353151
2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
CID 66102840
2-(trifluoromethylsulfanyl)butanoic acid
CID 105353365
2-butan-2-ylsulfanylhexanoic acid
CID 20975706
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethylsulfanyl)butanoic acid?
The IUPAC name of 2-(1-hydroxyethylsulfanyl)butanoic acid (CID 19078222) is 2-(1-hydroxyethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1-hydroxyethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1-hydroxyethylsulfanyl)butanoic acid is CCC(SC(C)O)C(=O)O.
What is the InChIKey of 2-(1-hydroxyethylsulfanyl)butanoic acid?
The InChIKey is SJULOWCOOYDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-5(6(8)9)10-4(2)7/h4-5,7H,3H2,1-2H3,(H,8,9).
What are the key properties of 2-(1-hydroxyethylsulfanyl)butanoic acid?
2-(1-hydroxyethylsulfanyl)butanoic acid has a molecular weight of 164.23 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethylsulfanyl)butanoic acid is sourced from PubChem (CID 19078222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).