5-(dithiolan-3-yl)pentanoate

C8H13O2S2- — CID 5460326

IUPAC5-(dithiolan-3-yl)pentanoate
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)/p-1
InChIKeyAGBQKNBQESQNJD-UHFFFAOYSA-M
MW205.32 g/mol
LogP1.45
Rot. Bonds5

About 5-(dithiolan-3-yl)pentanoate

5-(dithiolan-3-yl)pentanoate (PubChem CID 5460326) has the molecular formula C8H13O2S2- and a molecular weight of 205.32 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name5-(dithiolan-3-yl)pentanoate
PubChem CID5460326
Molecular FormulaC8H13O2S2-
Molecular Weight205.32 g/mol
Exact Mass205.04
IUPAC Name5-(dithiolan-3-yl)pentanoate
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)/p-1
InChIKeyAGBQKNBQESQNJD-UHFFFAOYSA-M
XLogP1.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(dithiolan-3-yl)pentanoate?
The IUPAC name of 5-(dithiolan-3-yl)pentanoate (CID 5460326) is 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 5-(dithiolan-3-yl)pentanoate is O=C([O-])CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)pentanoate?
The InChIKey is AGBQKNBQESQNJD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-(dithiolan-3-yl)pentanoate?
5-(dithiolan-3-yl)pentanoate has a molecular weight of 205.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 5460326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).