methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate

C11H14FNO2S — CID 43378141

IUPACmethyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(N)cc1F
InChIInChI=1S/C11H14FNO2S/c1-15-11(14)3-2-6-16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3
InChIKeyJBFSDZJCQUABOI-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate

methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate (PubChem CID 43378141) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate
PubChem CID43378141
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Namemethyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(N)cc1F
InChIInChI=1S/C11H14FNO2S/c1-15-11(14)3-2-6-16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3
InChIKeyJBFSDZJCQUABOI-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Aminophenylthio)acetic acid
CID 66907
Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
Methyl 2-(4-aminobenzenesulfonyl)acetate
CID 14971364
4-((3-Methoxypropyl)sulfanyl)aniline
CID 51890157
2-(4-Amino-2-fluorophenyl)sulfanylacetic acid
CID 61320082
Methyl 3-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
2-Fluoro-4-propan-2-ylsulfanylaniline
CID 19858582
2-Fluoro-4-ethylthioaniline
CID 22025679
4-Ethylsulfanyl-3-fluoro-phenylamine
CID 28972803
3-Fluoro-4-hexylsulfanylaniline
CID 43303731
Methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303820
3-Fluoro-4-propan-2-ylsulfanylaniline
CID 43303827

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate (CID 43378141) is methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate is COC(=O)CCCSc1ccc(N)cc1F.
What is the InChIKey of methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate?
The InChIKey is JBFSDZJCQUABOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-15-11(14)3-2-6-16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3.
What are the key properties of methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate?
methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate has a molecular weight of 243.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 43378141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).