4-hydroxy-3-propylthiane-3-carboxylic acid

C9H16O3S — CID 84778008

IUPAC4-hydroxy-3-propylthiane-3-carboxylic acid
SMILESCCCC1(C(=O)O)CSCCC1O
InChIInChI=1S/C9H16O3S/c1-2-4-9(8(11)12)6-13-5-3-7(9)10/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyUEMIXAIPTIUULN-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds3

About 4-hydroxy-3-propylthiane-3-carboxylic acid

4-hydroxy-3-propylthiane-3-carboxylic acid (PubChem CID 84778008) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-hydroxy-3-propylthiane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-propylthiane-3-carboxylic acid
PubChem CID84778008
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-hydroxy-3-propylthiane-3-carboxylic acid
SMILESCCCC1(C(=O)O)CSCCC1O
InChIInChI=1S/C9H16O3S/c1-2-4-9(8(11)12)6-13-5-3-7(9)10/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyUEMIXAIPTIUULN-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 4-hydroxy-3-propylthiane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-3-propylthiane-3-carboxylic acid (CID 84778008) is 4-hydroxy-3-propylthiane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-propylthiane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-propylthiane-3-carboxylic acid is CCCC1(C(=O)O)CSCCC1O.
What is the InChIKey of 4-hydroxy-3-propylthiane-3-carboxylic acid?
The InChIKey is UEMIXAIPTIUULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-4-9(8(11)12)6-13-5-3-7(9)10/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-hydroxy-3-propylthiane-3-carboxylic acid?
4-hydroxy-3-propylthiane-3-carboxylic 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 4-hydroxy-3-propylthiane-3-carboxylic acid is sourced from PubChem (CID 84778008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).