ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate

C11H14FNO2S — CID 79366963

IUPACethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1cc(C)ccc1N
InChIInChI=1S/C11H14FNO2S/c1-3-15-11(14)10(12)16-9-6-7(2)4-5-8(9)13/h4-6,10H,3,13H2,1-2H3
InChIKeyOSHKCYSPVIPJMF-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.53
Rot. Bonds4

About ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate

ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate (PubChem CID 79366963) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate
PubChem CID79366963
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Nameethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1cc(C)ccc1N
InChIInChI=1S/C11H14FNO2S/c1-3-15-11(14)10(12)16-9-6-7(2)4-5-8(9)13/h4-6,10H,3,13H2,1-2H3
InChIKeyOSHKCYSPVIPJMF-UHFFFAOYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(5-methyl-2-nitrophenylthio)acetate
CID 18952085
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CID 62531329
Methyl 3-{[4-amino-4'-(trifluoromethyl)-3-biphenylyl]thio}propanoate
CID 69108273
Methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
CID 90719619
2-(Ethylthio)-4-(trifluoromethyl)benzenamine
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2-Ethenylsulfanyl-3-fluoro-4-methylaniline
CID 132157778
Ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 139895926
Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate
CID 145571542
4-Methyl-2-prop-2-enylsulfanylaniline
CID 79142965
2-[(2-Acetoxyeth-yl)sulphinyl]aniline
CID 129657898
Ethyl 3-(5-methyl-2-aminophenylmercapto)crotonate
CID 129782505
{[2-Amino-4-(trifluoromethyl)phenyl]sulfanyl}acetic acid
CID 818210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate?
The IUPAC name of ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate (CID 79366963) is ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate?
The canonical SMILES for ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate is CCOC(=O)C(F)Sc1cc(C)ccc1N.
What is the InChIKey of ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate?
The InChIKey is OSHKCYSPVIPJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-3-15-11(14)10(12)16-9-6-7(2)4-5-8(9)13/h4-6,10H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate?
ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate has a molecular weight of 243.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-methylphenyl)sulfanyl-2-fluoroacetate is sourced from PubChem (CID 79366963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).