5-(dithiolan-3-yl)-3-hydroxypentanoic acid

C8H14O3S2 — CID 88894724

IUPAC5-(dithiolan-3-yl)-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CCC1CCSS1
InChIInChI=1S/C8H14O3S2/c9-6(5-8(10)11)1-2-7-3-4-12-13-7/h6-7,9H,1-5H2,(H,10,11)
InChIKeyPKXHHDHOBCMATR-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.76
Rot. Bonds5

About 5-(dithiolan-3-yl)-3-hydroxypentanoic acid

5-(dithiolan-3-yl)-3-hydroxypentanoic acid (PubChem CID 88894724) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-3-hydroxypentanoic acid
PubChem CID88894724
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name5-(dithiolan-3-yl)-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CCC1CCSS1
InChIInChI=1S/C8H14O3S2/c9-6(5-8(10)11)1-2-7-3-4-12-13-7/h6-7,9H,1-5H2,(H,10,11)
InChIKeyPKXHHDHOBCMATR-UHFFFAOYSA-N
XLogP1.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-3-hydroxypentanoic acid?
The IUPAC name of 5-(dithiolan-3-yl)-3-hydroxypentanoic acid (CID 88894724) is 5-(dithiolan-3-yl)-3-hydroxypentanoic acid.
What is the SMILES notation for 5-(dithiolan-3-yl)-3-hydroxypentanoic acid?
The canonical SMILES for 5-(dithiolan-3-yl)-3-hydroxypentanoic acid is O=C(O)CC(O)CCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)-3-hydroxypentanoic acid?
The InChIKey is PKXHHDHOBCMATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c9-6(5-8(10)11)1-2-7-3-4-12-13-7/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 5-(dithiolan-3-yl)-3-hydroxypentanoic acid?
5-(dithiolan-3-yl)-3-hydroxypentanoic acid has a molecular weight of 222.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-3-hydroxypentanoic acid is sourced from PubChem (CID 88894724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).