2-hydroxy-2-(thian-4-yl)butanoic acid

C9H16O3S — CID 79303672

IUPAC2-hydroxy-2-(thian-4-yl)butanoic acid
SMILESCCC(O)(C(=O)O)C1CCSCC1
InChIInChI=1S/C9H16O3S/c1-2-9(12,8(10)11)7-3-5-13-6-4-7/h7,12H,2-6H2,1H3,(H,10,11)
InChIKeyPSQMWZWKRYEGFZ-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds3

About 2-hydroxy-2-(thian-4-yl)butanoic acid

2-hydroxy-2-(thian-4-yl)butanoic acid (PubChem CID 79303672) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-hydroxy-2-(thian-4-yl)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(thian-4-yl)butanoic acid
PubChem CID79303672
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-hydroxy-2-(thian-4-yl)butanoic acid
SMILESCCC(O)(C(=O)O)C1CCSCC1
InChIInChI=1S/C9H16O3S/c1-2-9(12,8(10)11)7-3-5-13-6-4-7/h7,12H,2-6H2,1H3,(H,10,11)
InChIKeyPSQMWZWKRYEGFZ-UHFFFAOYSA-N
XLogP1.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(thian-4-yl)butanoic acid?
The IUPAC name of 2-hydroxy-2-(thian-4-yl)butanoic acid (CID 79303672) is 2-hydroxy-2-(thian-4-yl)butanoic acid.
What is the SMILES notation for 2-hydroxy-2-(thian-4-yl)butanoic acid?
The canonical SMILES for 2-hydroxy-2-(thian-4-yl)butanoic acid is CCC(O)(C(=O)O)C1CCSCC1.
What is the InChIKey of 2-hydroxy-2-(thian-4-yl)butanoic acid?
The InChIKey is PSQMWZWKRYEGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-9(12,8(10)11)7-3-5-13-6-4-7/h7,12H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-hydroxy-2-(thian-4-yl)butanoic acid?
2-hydroxy-2-(thian-4-yl)butanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(thian-4-yl)butanoic acid is sourced from PubChem (CID 79303672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).