2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid

C13H12O4S — CID 43091417

IUPAC2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
SMILESCc1ccc2c(CSCC(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H12O4S/c1-8-2-3-10-9(6-18-7-12(14)15)5-13(16)17-11(10)4-8/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyMGZZJFZJSPJTPU-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.42
Rot. Bonds4

About 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid

2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid (PubChem CID 43091417) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
PubChem CID43091417
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
SMILESCc1ccc2c(CSCC(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H12O4S/c1-8-2-3-10-9(6-18-7-12(14)15)5-13(16)17-11(10)4-8/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyMGZZJFZJSPJTPU-UHFFFAOYSA-N
XLogP2.42
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
CID 79788878
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
7-methyl-2-oxochromene-4-carboxylic acid
CID 12820478
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid (CID 43091417) is 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid is Cc1ccc2c(CSCC(=O)O)cc(=O)oc2c1.
What is the InChIKey of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid?
The InChIKey is MGZZJFZJSPJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-8-2-3-10-9(6-18-7-12(14)15)5-13(16)17-11(10)4-8/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid?
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid has a molecular weight of 264.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 43091417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).