2-(methyldisulfanyl)naphthalene-1-carboxylic acid

C12H10O2S2 — CID 87475231

IUPAC2-(methyldisulfanyl)naphthalene-1-carboxylic acid
SMILESCSSc1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C12H10O2S2/c1-15-16-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyNEZJMUSYULBUOX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.91
Rot. Bonds3

About 2-(methyldisulfanyl)naphthalene-1-carboxylic acid

2-(methyldisulfanyl)naphthalene-1-carboxylic acid (PubChem CID 87475231) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(methyldisulfanyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(methyldisulfanyl)naphthalene-1-carboxylic acid
PubChem CID87475231
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name2-(methyldisulfanyl)naphthalene-1-carboxylic acid
SMILESCSSc1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C12H10O2S2/c1-15-16-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyNEZJMUSYULBUOX-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methyldisulfanyl)naphthalene-1-carboxylic acid?
The IUPAC name of 2-(methyldisulfanyl)naphthalene-1-carboxylic acid (CID 87475231) is 2-(methyldisulfanyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(methyldisulfanyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 2-(methyldisulfanyl)naphthalene-1-carboxylic acid is CSSc1ccc2ccccc2c1C(=O)O.
What is the InChIKey of 2-(methyldisulfanyl)naphthalene-1-carboxylic acid?
The InChIKey is NEZJMUSYULBUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c1-15-16-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3,(H,13,14).
What are the key properties of 2-(methyldisulfanyl)naphthalene-1-carboxylic acid?
2-(methyldisulfanyl)naphthalene-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyldisulfanyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 87475231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).