2-(3-hydroxythietan-3-yl)butanoic acid

C7H12O3S — CID 131122912

IUPAC2-(3-hydroxythietan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CSC1
InChIInChI=1S/C7H12O3S/c1-2-5(6(8)9)7(10)3-11-4-7/h5,10H,2-4H2,1H3,(H,8,9)
InChIKeyLDFBYOHBJCFZTQ-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds3

About 2-(3-hydroxythietan-3-yl)butanoic acid

2-(3-hydroxythietan-3-yl)butanoic acid (PubChem CID 131122912) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(3-hydroxythietan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-hydroxythietan-3-yl)butanoic acid
PubChem CID131122912
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(3-hydroxythietan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CSC1
InChIInChI=1S/C7H12O3S/c1-2-5(6(8)9)7(10)3-11-4-7/h5,10H,2-4H2,1H3,(H,8,9)
InChIKeyLDFBYOHBJCFZTQ-UHFFFAOYSA-N
XLogP0.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxythietan-3-yl)butanoic acid?
The IUPAC name of 2-(3-hydroxythietan-3-yl)butanoic acid (CID 131122912) is 2-(3-hydroxythietan-3-yl)butanoic acid.
What is the SMILES notation for 2-(3-hydroxythietan-3-yl)butanoic acid?
The canonical SMILES for 2-(3-hydroxythietan-3-yl)butanoic acid is CCC(C(=O)O)C1(O)CSC1.
What is the InChIKey of 2-(3-hydroxythietan-3-yl)butanoic acid?
The InChIKey is LDFBYOHBJCFZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-5(6(8)9)7(10)3-11-4-7/h5,10H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-(3-hydroxythietan-3-yl)butanoic acid?
2-(3-hydroxythietan-3-yl)butanoic acid has a molecular weight of 176.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxythietan-3-yl)butanoic acid is sourced from PubChem (CID 131122912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).