methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate

C11H11FINO4S — CID 66115797

IUPACmethyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FINO4S/c1-6(11(15)18-2)5-19-10-3-7(12)8(13)4-9(10)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyAGMUWUVGLYCULB-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.24
Rot. Bonds5

About methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate

methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate (PubChem CID 66115797) has the molecular formula C11H11FINO4S and a molecular weight of 399.18 g/mol. Its IUPAC name is methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
PubChem CID66115797
Molecular FormulaC11H11FINO4S
Molecular Weight399.18 g/mol
Exact Mass398.94
IUPAC Namemethyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FINO4S/c1-6(11(15)18-2)5-19-10-3-7(12)8(13)4-9(10)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyAGMUWUVGLYCULB-UHFFFAOYSA-N
XLogP3.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
CID 66100693
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate (CID 66115797) is methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is AGMUWUVGLYCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FINO4S/c1-6(11(15)18-2)5-19-10-3-7(12)8(13)4-9(10)14(16)17/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate?
methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 399.18 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66115797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).