methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate

C12H16FNO2S — CID 79391468

IUPACmethyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1ccc(F)cc1N
InChIInChI=1S/C12H16FNO2S/c1-7(12(15)16-3)8(2)17-11-5-4-9(13)6-10(11)14/h4-8H,14H2,1-3H3
InChIKeyZNTQGUGCQIGQDO-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.70
Rot. Bonds4

About methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate

methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate (PubChem CID 79391468) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate
PubChem CID79391468
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Namemethyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1ccc(F)cc1N
InChIInChI=1S/C12H16FNO2S/c1-7(12(15)16-3)8(2)17-11-5-4-9(13)6-10(11)14/h4-8H,14H2,1-3H3
InChIKeyZNTQGUGCQIGQDO-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate?
The IUPAC name of methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate (CID 79391468) is methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate.
What is the SMILES notation for methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate?
The canonical SMILES for methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate is COC(=O)C(C)C(C)Sc1ccc(F)cc1N.
What is the InChIKey of methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate?
The InChIKey is ZNTQGUGCQIGQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-7(12(15)16-3)8(2)17-11-5-4-9(13)6-10(11)14/h4-8H,14H2,1-3H3.
What are the key properties of methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate?
methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate has a molecular weight of 257.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate is sourced from PubChem (CID 79391468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).