2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid

C9H16O3S — CID 83174583

IUPAC2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid
SMILESCC(O)C(C)C1(C(=O)O)CCCS1
InChIInChI=1S/C9H16O3S/c1-6(7(2)10)9(8(11)12)4-3-5-13-9/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyHCCSTBQMRIJRKC-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.35
Rot. Bonds3

About 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid

2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid (PubChem CID 83174583) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid
PubChem CID83174583
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid
SMILESCC(O)C(C)C1(C(=O)O)CCCS1
InChIInChI=1S/C9H16O3S/c1-6(7(2)10)9(8(11)12)4-3-5-13-9/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyHCCSTBQMRIJRKC-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid (CID 83174583) is 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid is CC(O)C(C)C1(C(=O)O)CCCS1.
What is the InChIKey of 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid?
The InChIKey is HCCSTBQMRIJRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(7(2)10)9(8(11)12)4-3-5-13-9/h6-7,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid?
2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).