S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate

C10H10O3S — CID 12957088

IUPACS-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
SMILESCOc1ccc(C(=O)C(=O)SC)cc1
InChIInChI=1S/C10H10O3S/c1-13-8-5-3-7(4-6-8)9(11)10(12)14-2/h3-6H,1-2H3
InChIKeyQDBYCNRGAADOTK-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.77
Rot. Bonds3

About S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate

S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate (PubChem CID 12957088) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate.

Molecular Properties

Compound NameS-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
PubChem CID12957088
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC NameS-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
SMILESCOc1ccc(C(=O)C(=O)SC)cc1
InChIInChI=1S/C10H10O3S/c1-13-8-5-3-7(4-6-8)9(11)10(12)14-2/h3-6H,1-2H3
InChIKeyQDBYCNRGAADOTK-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethenol
CID 10444427
S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
N-[bis(methylsulfanyl)methylidene]-4-methoxybenzamide
CID 12571173
CID 12714057
CID 12714057
1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
CID 101128425
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 5186455
(E)-2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 6295005
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
4-methoxybenzoic acid;silver
CID 140722019
(4-methoxybenzoyl)-λ2-stannane
CID 174742034
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate?
The IUPAC name of S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate (CID 12957088) is S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate.
What is the SMILES notation for S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate?
The canonical SMILES for S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate is COc1ccc(C(=O)C(=O)SC)cc1.
What is the InChIKey of S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate?
The InChIKey is QDBYCNRGAADOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-13-8-5-3-7(4-6-8)9(11)10(12)14-2/h3-6H,1-2H3.
What are the key properties of S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate?
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate has a molecular weight of 210.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate is sourced from PubChem (CID 12957088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).