methyl 2-fluoro-3-methyl-4-sulfanylbenzoate

C9H9FO2S — CID 174287296

IUPACmethyl 2-fluoro-3-methyl-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(C)c1F
InChIInChI=1S/C9H9FO2S/c1-5-7(13)4-3-6(8(5)10)9(11)12-2/h3-4,13H,1-2H3
InChIKeyWFBNWNPJTSTTKS-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.21
Rot. Bonds1

About methyl 2-fluoro-3-methyl-4-sulfanylbenzoate

methyl 2-fluoro-3-methyl-4-sulfanylbenzoate (PubChem CID 174287296) has the molecular formula C9H9FO2S and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 2-fluoro-3-methyl-4-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-methyl-4-sulfanylbenzoate
PubChem CID174287296
Molecular FormulaC9H9FO2S
Molecular Weight200.23 g/mol
Exact Mass200.03
IUPAC Namemethyl 2-fluoro-3-methyl-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(C)c1F
InChIInChI=1S/C9H9FO2S/c1-5-7(13)4-3-6(8(5)10)9(11)12-2/h3-4,13H,1-2H3
InChIKeyWFBNWNPJTSTTKS-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
methyl 6-amino-2-methyl-3-sulfanylbenzoate
CID 174304946
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-methyl-4-sulfanylbenzoate?
The IUPAC name of methyl 2-fluoro-3-methyl-4-sulfanylbenzoate (CID 174287296) is methyl 2-fluoro-3-methyl-4-sulfanylbenzoate.
What is the SMILES notation for methyl 2-fluoro-3-methyl-4-sulfanylbenzoate?
The canonical SMILES for methyl 2-fluoro-3-methyl-4-sulfanylbenzoate is COC(=O)c1ccc(S)c(C)c1F.
What is the InChIKey of methyl 2-fluoro-3-methyl-4-sulfanylbenzoate?
The InChIKey is WFBNWNPJTSTTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2S/c1-5-7(13)4-3-6(8(5)10)9(11)12-2/h3-4,13H,1-2H3.
What are the key properties of methyl 2-fluoro-3-methyl-4-sulfanylbenzoate?
methyl 2-fluoro-3-methyl-4-sulfanylbenzoate has a molecular weight of 200.23 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-methyl-4-sulfanylbenzoate is sourced from PubChem (CID 174287296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).