sodium 5-[(3S)-dithiolan-3-yl]pentanoate

C8H13NaO2S2 — CID 23693625

IUPACsodium 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESO=C([O-])CCCC[C@H]1CCSS1.[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/t7-;/m0./s1
InChIKeyUUDFBRWLHZIIQX-FJXQXJEOSA-M
MW228.31 g/mol
LogP-1.55
Rot. Bonds5

About sodium 5-[(3S)-dithiolan-3-yl]pentanoate

sodium 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 23693625) has the molecular formula C8H13NaO2S2 and a molecular weight of 228.31 g/mol. Its IUPAC name is sodium 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Namesodium 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID23693625
Molecular FormulaC8H13NaO2S2
Molecular Weight228.31 g/mol
Exact Mass228.03
IUPAC Namesodium 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESO=C([O-])CCCC[C@H]1CCSS1.[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/t7-;/m0./s1
InChIKeyUUDFBRWLHZIIQX-FJXQXJEOSA-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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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of sodium 5-[(3S)-dithiolan-3-yl]pentanoate (CID 23693625) is sodium 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for sodium 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for sodium 5-[(3S)-dithiolan-3-yl]pentanoate is O=C([O-])CCCC[C@H]1CCSS1.[Na+].
What is the InChIKey of sodium 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is UUDFBRWLHZIIQX-FJXQXJEOSA-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/t7-;/m0./s1.
What are the key properties of sodium 5-[(3S)-dithiolan-3-yl]pentanoate?
sodium 5-[(3S)-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-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 23693625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).