2-(2-hydroxybutyl)thiolane-2-carboxylic acid

C9H16O3S — CID 83173580

IUPAC2-(2-hydroxybutyl)thiolane-2-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C9H16O3S/c1-2-7(10)6-9(8(11)12)4-3-5-13-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyXYWIXBKMYCMUAP-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-hydroxybutyl)thiolane-2-carboxylic acid

2-(2-hydroxybutyl)thiolane-2-carboxylic acid (PubChem CID 83173580) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(2-hydroxybutyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxybutyl)thiolane-2-carboxylic acid
PubChem CID83173580
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-(2-hydroxybutyl)thiolane-2-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C9H16O3S/c1-2-7(10)6-9(8(11)12)4-3-5-13-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyXYWIXBKMYCMUAP-UHFFFAOYSA-N
XLogP1.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxybutyl)thiolane-2-carboxylic acid (CID 83173580) is 2-(2-hydroxybutyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxybutyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxybutyl)thiolane-2-carboxylic acid is CCC(O)CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-(2-hydroxybutyl)thiolane-2-carboxylic acid?
The InChIKey is XYWIXBKMYCMUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-7(10)6-9(8(11)12)4-3-5-13-9/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(2-hydroxybutyl)thiolane-2-carboxylic acid?
2-(2-hydroxybutyl)thiolane-2-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83173580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).