sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate

C12H17NaO2S3 — CID 23671733

IUPACsodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate
SMILESCc1ccc(SSCCCCCS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H18O2S3.Na/c1-11-5-7-12(8-6-11)16-15-9-3-2-4-10-17(13)14;/h5-8H,2-4,9-10H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyXOEDDKMCDAJVER-UHFFFAOYSA-M
MW312.46 g/mol
LogP0.79
Rot. Bonds8

About sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate

sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate (PubChem CID 23671733) has the molecular formula C12H17NaO2S3 and a molecular weight of 312.46 g/mol. Its IUPAC name is sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate.

Molecular Properties

Compound Namesodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate
PubChem CID23671733
Molecular FormulaC12H17NaO2S3
Molecular Weight312.46 g/mol
Exact Mass312.03
IUPAC Namesodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate
SMILESCc1ccc(SSCCCCCS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H18O2S3.Na/c1-11-5-7-12(8-6-11)16-15-9-3-2-4-10-17(13)14;/h5-8H,2-4,9-10H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyXOEDDKMCDAJVER-UHFFFAOYSA-M
XLogP0.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 50.79
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate?
The IUPAC name of sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate (CID 23671733) is sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate.
What is the SMILES notation for sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate?
The canonical SMILES for sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate is Cc1ccc(SSCCCCCS(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate?
The InChIKey is XOEDDKMCDAJVER-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O2S3.Na/c1-11-5-7-12(8-6-11)16-15-9-3-2-4-10-17(13)14;/h5-8H,2-4,9-10H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate?
sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate has a molecular weight of 312.46 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate is sourced from PubChem (CID 23671733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).