methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate

C10H10O3S — CID 14145191

IUPACmethyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1SC
InChIInChI=1S/C10H10O3S/c1-13-10(12)9(11)7-5-3-4-6-8(7)14-2/h3-6H,1-2H3
InChIKeyAHIDZAYQAOCEFC-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate

methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate (PubChem CID 14145191) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
PubChem CID14145191
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namemethyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1SC
InChIInChI=1S/C10H10O3S/c1-13-10(12)9(11)7-5-3-4-6-8(7)14-2/h3-6H,1-2H3
InChIKeyAHIDZAYQAOCEFC-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylbenzoate
CID 6932478
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
CID 57384101
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
N-methoxy-2-methylsulfanylaniline
CID 142183947
ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
CID 70458532
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733
methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate
CID 14697243
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate (CID 14145191) is methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate is COC(=O)C(=O)c1ccccc1SC.
What is the InChIKey of methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate?
The InChIKey is AHIDZAYQAOCEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-13-10(12)9(11)7-5-3-4-6-8(7)14-2/h3-6H,1-2H3.
What are the key properties of methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate?
methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate has a molecular weight of 210.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate is sourced from PubChem (CID 14145191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).