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

C13H17NO2S — CID 82179702

IUPAC2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H17NO2S/c1-9(2)8-16-13(15)11-5-3-10(4-6-11)7-12(14)17/h3-6,9H,7-8H2,1-2H3,(H2,14,17)
InChIKeyWRIWZJFADQJVSC-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.33
Rot. Bonds5

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

2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate (PubChem CID 82179702) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
PubChem CID82179702
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H17NO2S/c1-9(2)8-16-13(15)11-5-3-10(4-6-11)7-12(14)17/h3-6,9H,7-8H2,1-2H3,(H2,14,17)
InChIKeyWRIWZJFADQJVSC-UHFFFAOYSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.33
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-(hydroxymethyl)benzoate
CID 150293038
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
2-methylpropyl N-[4-(2-amino-2-sulfanylideneethyl)phenyl]carbamate
CID 62302077
2-methylpropyl 4-aminobenzoate
CID 23616374
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate
CID 22380592

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The IUPAC name of 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate (CID 82179702) is 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The canonical SMILES for 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate is CC(C)COC(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The InChIKey is WRIWZJFADQJVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)8-16-13(15)11-5-3-10(4-6-11)7-12(14)17/h3-6,9H,7-8H2,1-2H3,(H2,14,17).
What are the key properties of 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate has a molecular weight of 251.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate is sourced from PubChem (CID 82179702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).