methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate

C12H16FNO2S — CID 55014890

IUPACmethyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate
SMILESCOC(=O)CSC(c1ccc(F)cc1)C(C)N
InChIInChI=1S/C12H16FNO2S/c1-8(14)12(17-7-11(15)16-2)9-3-5-10(13)6-4-9/h3-6,8,12H,7,14H2,1-2H3
InChIKeyMJVSLCCBXWSPQR-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.12
Rot. Bonds5

About methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate

methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate (PubChem CID 55014890) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate
PubChem CID55014890
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Namemethyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate
SMILESCOC(=O)CSC(c1ccc(F)cc1)C(C)N
InChIInChI=1S/C12H16FNO2S/c1-8(14)12(17-7-11(15)16-2)9-3-5-10(13)6-4-9/h3-6,8,12H,7,14H2,1-2H3
InChIKeyMJVSLCCBXWSPQR-UHFFFAOYSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940
ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
CID 55019544
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 7752627
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
[(1R)-1-cyanoethyl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 7752634
methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
CID 55021558
methyl (3R)-3-(4-fluorophenyl)-5-hydroxypentanoate
CID 11379134
(2-amino-2-oxoethyl) 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 7752640
3-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylbutanamide
CID 120502200
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030874
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate (CID 55014890) is methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate is COC(=O)CSC(c1ccc(F)cc1)C(C)N.
What is the InChIKey of methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate?
The InChIKey is MJVSLCCBXWSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-8(14)12(17-7-11(15)16-2)9-3-5-10(13)6-4-9/h3-6,8,12H,7,14H2,1-2H3.
What are the key properties of methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate?
methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate has a molecular weight of 257.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate is sourced from PubChem (CID 55014890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).