sodium;5-methyl-2-sulfanylphenol;phenoxide

C13H13NaO2S — CID 172754836

IUPACsodium;5-methyl-2-sulfanylphenol;phenoxide
SMILESCc1ccc(S)c(O)c1.[Na+].[O-]c1ccccc1
InChIInChI=1S/C7H8OS.C6H6O.Na/c1-5-2-3-7(9)6(8)4-5;7-6-4-2-1-3-5-6;/h2-4,8-9H,1H3;1-5,7H;/q;;+1/p-1
InChIKeyKWKZEQCJWXVYLJ-UHFFFAOYSA-M
MW256.30 g/mol
LogP-0.25
Rot. Bonds

About sodium;5-methyl-2-sulfanylphenol;phenoxide

sodium;5-methyl-2-sulfanylphenol;phenoxide (PubChem CID 172754836) has the molecular formula C13H13NaO2S and a molecular weight of 256.30 g/mol. Its IUPAC name is sodium;5-methyl-2-sulfanylphenol;phenoxide.

Molecular Properties

Compound Namesodium;5-methyl-2-sulfanylphenol;phenoxide
PubChem CID172754836
Molecular FormulaC13H13NaO2S
Molecular Weight256.30 g/mol
Exact Mass256.05
IUPAC Namesodium;5-methyl-2-sulfanylphenol;phenoxide
SMILESCc1ccc(S)c(O)c1.[Na+].[O-]c1ccccc1
InChIInChI=1S/C7H8OS.C6H6O.Na/c1-5-2-3-7(9)6(8)4-5;7-6-4-2-1-3-5-6;/h2-4,8-9H,1H3;1-5,7H;/q;;+1/p-1
InChIKeyKWKZEQCJWXVYLJ-UHFFFAOYSA-M
XLogP-0.25
TPSA43.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;5-methyl-2-sulfanylphenol;phenoxide?
The IUPAC name of sodium;5-methyl-2-sulfanylphenol;phenoxide (CID 172754836) is sodium;5-methyl-2-sulfanylphenol;phenoxide.
What is the SMILES notation for sodium;5-methyl-2-sulfanylphenol;phenoxide?
The canonical SMILES for sodium;5-methyl-2-sulfanylphenol;phenoxide is Cc1ccc(S)c(O)c1.[Na+].[O-]c1ccccc1.
What is the InChIKey of sodium;5-methyl-2-sulfanylphenol;phenoxide?
The InChIKey is KWKZEQCJWXVYLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8OS.C6H6O.Na/c1-5-2-3-7(9)6(8)4-5;7-6-4-2-1-3-5-6;/h2-4,8-9H,1H3;1-5,7H;/q;;+1/p-1.
What are the key properties of sodium;5-methyl-2-sulfanylphenol;phenoxide?
sodium;5-methyl-2-sulfanylphenol;phenoxide has a molecular weight of 256.30 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-methyl-2-sulfanylphenol;phenoxide is sourced from PubChem (CID 172754836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).