3-[(3R)-2-oxothian-3-yl]propanoic acid

C8H12O3S — CID 11435399

IUPAC3-[(3R)-2-oxothian-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCSC1=O
InChIInChI=1S/C8H12O3S/c9-7(10)4-3-6-2-1-5-12-8(6)11/h6H,1-5H2,(H,9,10)/t6-/m0/s1
InChIKeyYYXJMOQAESRPSE-LURJTMIESA-N
MW188.25 g/mol
LogP1.52
Rot. Bonds3

About 3-[(3R)-2-oxothian-3-yl]propanoic acid

3-[(3R)-2-oxothian-3-yl]propanoic acid (PubChem CID 11435399) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-[(3R)-2-oxothian-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-2-oxothian-3-yl]propanoic acid
PubChem CID11435399
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name3-[(3R)-2-oxothian-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCSC1=O
InChIInChI=1S/C8H12O3S/c9-7(10)4-3-6-2-1-5-12-8(6)11/h6H,1-5H2,(H,9,10)/t6-/m0/s1
InChIKeyYYXJMOQAESRPSE-LURJTMIESA-N
XLogP1.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-oxothian-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-2-oxothian-3-yl]propanoic acid (CID 11435399) is 3-[(3R)-2-oxothian-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-2-oxothian-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-2-oxothian-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCSC1=O.
What is the InChIKey of 3-[(3R)-2-oxothian-3-yl]propanoic acid?
The InChIKey is YYXJMOQAESRPSE-LURJTMIESA-N. The full InChI is InChI=1S/C8H12O3S/c9-7(10)4-3-6-2-1-5-12-8(6)11/h6H,1-5H2,(H,9,10)/t6-/m0/s1.
What are the key properties of 3-[(3R)-2-oxothian-3-yl]propanoic acid?
3-[(3R)-2-oxothian-3-yl]propanoic acid has a molecular weight of 188.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-oxothian-3-yl]propanoic acid is sourced from PubChem (CID 11435399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).