prop-2-enylsulfanyl 2-aminobenzoate

C10H11NO2S — CID 67872983

IUPACprop-2-enylsulfanyl 2-aminobenzoate
SMILESC=CCSOC(=O)c1ccccc1N
InChIInChI=1S/C10H11NO2S/c1-2-7-14-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChIKeyVCLGHDOJXBPVHH-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.26
Rot. Bonds4

About prop-2-enylsulfanyl 2-aminobenzoate

prop-2-enylsulfanyl 2-aminobenzoate (PubChem CID 67872983) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is prop-2-enylsulfanyl 2-aminobenzoate.

Molecular Properties

Compound Nameprop-2-enylsulfanyl 2-aminobenzoate
PubChem CID67872983
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Nameprop-2-enylsulfanyl 2-aminobenzoate
SMILESC=CCSOC(=O)c1ccccc1N
InChIInChI=1S/C10H11NO2S/c1-2-7-14-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChIKeyVCLGHDOJXBPVHH-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfanyl 2-aminobenzoate?
The IUPAC name of prop-2-enylsulfanyl 2-aminobenzoate (CID 67872983) is prop-2-enylsulfanyl 2-aminobenzoate.
What is the SMILES notation for prop-2-enylsulfanyl 2-aminobenzoate?
The canonical SMILES for prop-2-enylsulfanyl 2-aminobenzoate is C=CCSOC(=O)c1ccccc1N.
What is the InChIKey of prop-2-enylsulfanyl 2-aminobenzoate?
The InChIKey is VCLGHDOJXBPVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-7-14-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2.
What are the key properties of prop-2-enylsulfanyl 2-aminobenzoate?
prop-2-enylsulfanyl 2-aminobenzoate has a molecular weight of 209.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfanyl 2-aminobenzoate is sourced from PubChem (CID 67872983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).