methyl 4-(2-amino-2-sulfanylideneethyl)benzoate

C10H11NO2S — CID 58127823

IUPACmethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCOC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C10H11NO2S/c1-13-10(12)8-4-2-7(3-5-8)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)
InChIKeyMKXRXAPWAZJANA-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.30
Rot. Bonds3

About methyl 4-(2-amino-2-sulfanylideneethyl)benzoate

methyl 4-(2-amino-2-sulfanylideneethyl)benzoate (PubChem CID 58127823) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl 4-(2-amino-2-sulfanylideneethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
PubChem CID58127823
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Namemethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCOC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C10H11NO2S/c1-13-10(12)8-4-2-7(3-5-8)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)
InChIKeyMKXRXAPWAZJANA-UHFFFAOYSA-N
XLogP1.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 13302179
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide
CID 82178859
cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179718
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate
CID 54992792
methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
CID 159987936
[[1-amino-2-(4-methoxycarbonylphenyl)ethylidene]amino]-methylcarbamic acid
CID 175978925

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The IUPAC name of methyl 4-(2-amino-2-sulfanylideneethyl)benzoate (CID 58127823) is methyl 4-(2-amino-2-sulfanylideneethyl)benzoate.
What is the SMILES notation for methyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The canonical SMILES for methyl 4-(2-amino-2-sulfanylideneethyl)benzoate is COC(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of methyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The InChIKey is MKXRXAPWAZJANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-13-10(12)8-4-2-7(3-5-8)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14).
What are the key properties of methyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate has a molecular weight of 209.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-sulfanylideneethyl)benzoate is sourced from PubChem (CID 58127823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).