5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid

C8H14O3S2 — CID 15939353

IUPAC5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1CC[S@](=O)S1
InChIInChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-13(11)12-7/h7H,1-6H2,(H,9,10)/t7-,13-/m1/s1
InChIKeyHRIQWEOKIFSCBV-FUXBKTLASA-N
MW222.33 g/mol
LogP1.80
Rot. Bonds5

About 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid

5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid (PubChem CID 15939353) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid
PubChem CID15939353
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1CC[S@](=O)S1
InChIInChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-13(11)12-7/h7H,1-6H2,(H,9,10)/t7-,13-/m1/s1
InChIKeyHRIQWEOKIFSCBV-FUXBKTLASA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid?
The IUPAC name of 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid (CID 15939353) is 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid?
The canonical SMILES for 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid is O=C(O)CCCC[C@@H]1CC[S@](=O)S1.
What is the InChIKey of 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid?
The InChIKey is HRIQWEOKIFSCBV-FUXBKTLASA-N. The full InChI is InChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-13(11)12-7/h7H,1-6H2,(H,9,10)/t7-,13-/m1/s1.
What are the key properties of 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid?
5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid has a molecular weight of 222.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-1-oxodithiolan-3-yl]pentanoic acid is sourced from PubChem (CID 15939353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).