5-(dithiolan-3-yl)pentanoic acid

C8H14O2S2 — CID 864

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IUPAC5-(dithiolan-3-yl)pentanoic acid
SMILESO=C(O)CCCCC1CCSS1
InChIInChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
InChIKeyAGBQKNBQESQNJD-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.79
Rot. Bonds5

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

5-(dithiolan-3-yl)pentanoic acid (PubChem CID 864) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(dithiolan-3-yl)pentanoic acid
PubChem CID864
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name5-(dithiolan-3-yl)pentanoic acid
SMILESO=C(O)CCCCC1CCSS1
InChIInChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
InChIKeyAGBQKNBQESQNJD-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.79
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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Related Compounds

Lipoic acid
CID 6112
Dihydrolipoic Acid
CID 421
(S)-lipoic acid
CID 445125
(R)-Lipoate
CID 1549144
(R)-Dihydrolipoic acid
CID 9834298
11-Mercaptoundecanoic Acid
CID 543502
Npc158230
CID 5460326
Dihydrolipoate
CID 5460324
Bisnorlipoate
CID 114466
12-Mercaptododecanoic acid
CID 566670
7-Mercaptoheptanoic acid
CID 3016713
Sodium thioctate
CID 23665026

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)pentanoic acid?
The IUPAC name of 5-(dithiolan-3-yl)pentanoic acid (CID 864) is 5-(dithiolan-3-yl)pentanoic acid.
What is the SMILES notation for 5-(dithiolan-3-yl)pentanoic acid?
The canonical SMILES for 5-(dithiolan-3-yl)pentanoic acid is O=C(O)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)pentanoic acid?
The InChIKey is AGBQKNBQESQNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10).
What are the key properties of 5-(dithiolan-3-yl)pentanoic acid?
5-(dithiolan-3-yl)pentanoic acid has a molecular weight of 206.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)pentanoic acid is sourced from PubChem (CID 864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).