ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate

C15H16O4S — CID 11609010

IUPACethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C15H16O4S/c1-3-18-15(17)9-20-8-11-7-14(16)19-13-6-10(2)4-5-12(11)13/h4-7H,3,8-9H2,1-2H3
InChIKeyRKDYFKXBORTHID-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate

ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate (PubChem CID 11609010) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
PubChem CID11609010
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Nameethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C15H16O4S/c1-3-18-15(17)9-20-8-11-7-14(16)19-13-6-10(2)4-5-12(11)13/h4-7H,3,8-9H2,1-2H3
InChIKeyRKDYFKXBORTHID-UHFFFAOYSA-N
XLogP2.90
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate 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

2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate
CID 11623988
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(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-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9320557
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate (CID 11609010) is ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate is CCOC(=O)CSCc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate?
The InChIKey is RKDYFKXBORTHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-3-18-15(17)9-20-8-11-7-14(16)19-13-6-10(2)4-5-12(11)13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate?
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 11609010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).