butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate

C12H16FNO2S — CID 43303397

IUPACbutyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C12H16FNO2S/c1-2-3-6-16-12(15)8-17-11-5-4-9(14)7-10(11)13/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyKWFPMWIYOJVQAV-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.84
Rot. Bonds6

About butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate

butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate (PubChem CID 43303397) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
PubChem CID43303397
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Namebutyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C12H16FNO2S/c1-2-3-6-16-12(15)8-17-11-5-4-9(14)7-10(11)13/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyKWFPMWIYOJVQAV-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.84
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
2-(3-Aminophenyl)sulfonylethyl acetate
CID 18349459
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
2-[(2-Acetoxyeth-yl)sulphonyl]aniline
CID 18430337
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-heptylsulfanylaniline
CID 43303729

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The IUPAC name of butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate (CID 43303397) is butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The canonical SMILES for butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate is CCCCOC(=O)CSc1ccc(N)cc1F.
What is the InChIKey of butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The InChIKey is KWFPMWIYOJVQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-2-3-6-16-12(15)8-17-11-5-4-9(14)7-10(11)13/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate has a molecular weight of 257.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 43303397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).