sodium 5-(dithiolan-3-yl)pentanoate

C8H13NaO2S2 — CID 23665026

IUPACsodium 5-(dithiolan-3-yl)pentanoate
SMILESO=C([O-])CCCCC1CCSS1.[Na+]
InChIInChI=1S/C8H14O2S2.Na/c9-8(10)4-2-1-3-7-5-6-11-12-7;/h7H,1-6H2,(H,9,10);/q;+1/p-1
InChIKeyUUDFBRWLHZIIQX-UHFFFAOYSA-M
MW228.31 g/mol
LogP-1.55
Rot. Bonds5

About sodium 5-(dithiolan-3-yl)pentanoate

sodium 5-(dithiolan-3-yl)pentanoate (PubChem CID 23665026) has the molecular formula C8H13NaO2S2 and a molecular weight of 228.31 g/mol. Its IUPAC name is sodium 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Namesodium 5-(dithiolan-3-yl)pentanoate
PubChem CID23665026
Molecular FormulaC8H13NaO2S2
Molecular Weight228.31 g/mol
Exact Mass228.03
IUPAC Namesodium 5-(dithiolan-3-yl)pentanoate
SMILESO=C([O-])CCCCC1CCSS1.[Na+]
InChIInChI=1S/C8H14O2S2.Na/c9-8(10)4-2-1-3-7-5-6-11-12-7;/h7H,1-6H2,(H,9,10);/q;+1/p-1
InChIKeyUUDFBRWLHZIIQX-UHFFFAOYSA-M
XLogP-1.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 5-1.55
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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Related Compounds

alpha Lipoic acid
CID 864
Lipoic acid
CID 6112
(S)-lipoic acid
CID 445125
(R)-Lipoate
CID 1549144
Npc158230
CID 5460326
Dihydrolipoate
CID 5460324
(R)-dihydrolipoate
CID 25244689
Methyl 5-(dithiolan-3-yl)pentanoate
CID 9877850
8-Thio-octanoate
CID 23298464
11-Mercaptoundecanoic acid sodium salt
CID 87675891
Octanoic acid, 6,8-dimercapto-, sodium salt (1:1)
CID 23665009
Sodium (R)-5-(1,2-dithiolan-3-yl)pentanoate
CID 56653697

Frequently Asked Questions

What is the IUPAC name of sodium 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of sodium 5-(dithiolan-3-yl)pentanoate (CID 23665026) is sodium 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for sodium 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for sodium 5-(dithiolan-3-yl)pentanoate is O=C([O-])CCCCC1CCSS1.[Na+].
What is the InChIKey of sodium 5-(dithiolan-3-yl)pentanoate?
The InChIKey is UUDFBRWLHZIIQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O2S2.Na/c9-8(10)4-2-1-3-7-5-6-11-12-7;/h7H,1-6H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 5-(dithiolan-3-yl)pentanoate?
sodium 5-(dithiolan-3-yl)pentanoate has a molecular weight of 228.31 g/mol, XLogP of -1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 23665026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).