methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate

C11H12N2O2S — CID 134658290

IUPACmethyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(S)c(CN)c1
InChIInChI=1S/C11H12N2O2S/c1-15-10(14)4-7-2-8(5-12)11(16)9(3-7)6-13/h2-3,16H,4-5,12H2,1H3
InChIKeyWCRXOIZMRNIXCQ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate

methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate (PubChem CID 134658290) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate
PubChem CID134658290
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(S)c(CN)c1
InChIInChI=1S/C11H12N2O2S/c1-15-10(14)4-7-2-8(5-12)11(16)9(3-7)6-13/h2-3,16H,4-5,12H2,1H3
InChIKeyWCRXOIZMRNIXCQ-UHFFFAOYSA-N
XLogP1.02
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
CID 134613663
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-[4-(aminomethyl)-2-cyano-6-methylphenyl]acetate
CID 134635179
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
CID 131568096
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
methyl 2-(3-amino-5-cyano-4-nitrophenyl)acetate
CID 171012954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate (CID 134658290) is methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate is COC(=O)Cc1cc(C#N)c(S)c(CN)c1.
What is the InChIKey of methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate?
The InChIKey is WCRXOIZMRNIXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-15-10(14)4-7-2-8(5-12)11(16)9(3-7)6-13/h2-3,16H,4-5,12H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate?
methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate has a molecular weight of 236.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate is sourced from PubChem (CID 134658290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).