4-(methyldisulfanyl)benzoic acid

C8H8O2S2 — CID 88509406

IUPAC4-(methyldisulfanyl)benzoic acid
SMILESCSSc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2S2/c1-11-12-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyGIROMBRBRVMKOH-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.75
Rot. Bonds3

About 4-(methyldisulfanyl)benzoic acid

4-(methyldisulfanyl)benzoic acid (PubChem CID 88509406) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-(methyldisulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(methyldisulfanyl)benzoic acid
PubChem CID88509406
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name4-(methyldisulfanyl)benzoic acid
SMILESCSSc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2S2/c1-11-12-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyGIROMBRBRVMKOH-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
4-chlorosulfanylbenzoic acid
CID 22560980
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267
potassium;terephthalic acid;hydroxide
CID 157415014

Frequently Asked Questions

What is the IUPAC name of 4-(methyldisulfanyl)benzoic acid?
The IUPAC name of 4-(methyldisulfanyl)benzoic acid (CID 88509406) is 4-(methyldisulfanyl)benzoic acid.
What is the SMILES notation for 4-(methyldisulfanyl)benzoic acid?
The canonical SMILES for 4-(methyldisulfanyl)benzoic acid is CSSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(methyldisulfanyl)benzoic acid?
The InChIKey is GIROMBRBRVMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c1-11-12-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10).
What are the key properties of 4-(methyldisulfanyl)benzoic acid?
4-(methyldisulfanyl)benzoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methyldisulfanyl)benzoic acid is sourced from PubChem (CID 88509406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).