azane;(E)-3-phenylsulfanylprop-2-enoic acid

C9H11NO2S — CID 131666969

IUPACazane;(E)-3-phenylsulfanylprop-2-enoic acid
SMILESN.O=C(O)/C=C/Sc1ccccc1
InChIInChI=1S/C9H8O2S.H3N/c10-9(11)6-7-12-8-4-2-1-3-5-8;/h1-7H,(H,10,11);1H3/b7-6+;
InChIKeyZODWNOCSJSDPEJ-UHDJGPCESA-N
MW197.26 g/mol
LogP2.54
Rot. Bonds3

About azane;(E)-3-phenylsulfanylprop-2-enoic acid

azane;(E)-3-phenylsulfanylprop-2-enoic acid (PubChem CID 131666969) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is azane;(E)-3-phenylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Nameazane;(E)-3-phenylsulfanylprop-2-enoic acid
PubChem CID131666969
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Nameazane;(E)-3-phenylsulfanylprop-2-enoic acid
SMILESN.O=C(O)/C=C/Sc1ccccc1
InChIInChI=1S/C9H8O2S.H3N/c10-9(11)6-7-12-8-4-2-1-3-5-8;/h1-7H,(H,10,11);1H3/b7-6+;
InChIKeyZODWNOCSJSDPEJ-UHDJGPCESA-N
XLogP2.54
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;(E)-3-phenylsulfanylprop-2-enoic acid?
The IUPAC name of azane;(E)-3-phenylsulfanylprop-2-enoic acid (CID 131666969) is azane;(E)-3-phenylsulfanylprop-2-enoic acid.
What is the SMILES notation for azane;(E)-3-phenylsulfanylprop-2-enoic acid?
The canonical SMILES for azane;(E)-3-phenylsulfanylprop-2-enoic acid is N.O=C(O)/C=C/Sc1ccccc1.
What is the InChIKey of azane;(E)-3-phenylsulfanylprop-2-enoic acid?
The InChIKey is ZODWNOCSJSDPEJ-UHDJGPCESA-N. The full InChI is InChI=1S/C9H8O2S.H3N/c10-9(11)6-7-12-8-4-2-1-3-5-8;/h1-7H,(H,10,11);1H3/b7-6+;.
What are the key properties of azane;(E)-3-phenylsulfanylprop-2-enoic acid?
azane;(E)-3-phenylsulfanylprop-2-enoic acid has a molecular weight of 197.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-3-phenylsulfanylprop-2-enoic acid is sourced from PubChem (CID 131666969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).