4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid

C12H10O3S — CID 154459330

IUPAC4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid
SMILESCSC1C(=O)C(C(=O)O)=Cc2ccccc21
InChIInChI=1S/C12H10O3S/c1-16-11-8-5-3-2-4-7(8)6-9(10(11)13)12(14)15/h2-6,11H,1H3,(H,14,15)
InChIKeySBSCIFVPMLGEJL-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.14
Rot. Bonds2

About 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid

4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid (PubChem CID 154459330) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid
PubChem CID154459330
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid
SMILESCSC1C(=O)C(C(=O)O)=Cc2ccccc21
InChIInChI=1S/C12H10O3S/c1-16-11-8-5-3-2-4-7(8)6-9(10(11)13)12(14)15/h2-6,11H,1H3,(H,14,15)
InChIKeySBSCIFVPMLGEJL-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid (CID 154459330) is 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid is CSC1C(=O)C(C(=O)O)=Cc2ccccc21.
What is the InChIKey of 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid?
The InChIKey is SBSCIFVPMLGEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-16-11-8-5-3-2-4-7(8)6-9(10(11)13)12(14)15/h2-6,11H,1H3,(H,14,15).
What are the key properties of 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid?
4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-oxo-4H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 154459330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).