O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate

C11H13FO2S — CID 54395730

IUPACO-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate
SMILESCCOC(=S)c1ccc(F)c(OC)c1C
InChIInChI=1S/C11H13FO2S/c1-4-14-11(15)8-5-6-9(12)10(13-3)7(8)2/h5-6H,4H2,1-3H3
InChIKeyVJUFPTOVVUUUJV-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.85
Rot. Bonds3

About O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate

O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate (PubChem CID 54395730) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate
PubChem CID54395730
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC NameO-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate
SMILESCCOC(=S)c1ccc(F)c(OC)c1C
InChIInChI=1S/C11H13FO2S/c1-4-14-11(15)8-5-6-9(12)10(13-3)7(8)2/h5-6H,4H2,1-3H3
InChIKeyVJUFPTOVVUUUJV-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methoxy-2-methylphenyl)ethanamine
CID 59994575
2-ethoxy-1,4-difluoro-3-methoxybenzene
CID 146035302
ethyl 2-(3,6-difluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117367210
2-chloro-4-fluoro-3-methoxybenzamide
CID 163198226
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
O-ethyl 2-methylbenzenecarbothioate
CID 54521413
(4-fluoro-2-methoxy-3-methylphenyl)thiourea
CID 169357123
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
3-amino-1-(4-fluoro-2,3-dimethoxyphenyl)propan-1-one
CID 117326576
ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163238
ethyl 2-(3-fluoro-2,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117398829
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate?
The IUPAC name of O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate (CID 54395730) is O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate.
What is the SMILES notation for O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate?
The canonical SMILES for O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate is CCOC(=S)c1ccc(F)c(OC)c1C.
What is the InChIKey of O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate?
The InChIKey is VJUFPTOVVUUUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-4-14-11(15)8-5-6-9(12)10(13-3)7(8)2/h5-6H,4H2,1-3H3.
What are the key properties of O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate?
O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate has a molecular weight of 228.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate is sourced from PubChem (CID 54395730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).