4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate

C12H9N2O2S- — CID 139381845

IUPAC4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate
SMILESC=C(C#N)/N=C/C(=C)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C12H10N2O2S/c1-9(8-14-10(2)7-13)11-3-5-12(6-4-11)17(15)16/h3-6,8H,1-2H2,(H,15,16)/p-1/b14-8+
InChIKeyOGZFWPZRAGDHGG-RIYZIHGNSA-M
MW245.28 g/mol
LogP2.05
Rot. Bonds4

About 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate

4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate (PubChem CID 139381845) has the molecular formula C12H9N2O2S- and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate
PubChem CID139381845
Molecular FormulaC12H9N2O2S-
Molecular Weight245.28 g/mol
Exact Mass245.04
IUPAC Name4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate
SMILESC=C(C#N)/N=C/C(=C)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C12H10N2O2S/c1-9(8-14-10(2)7-13)11-3-5-12(6-4-11)17(15)16/h3-6,8H,1-2H2,(H,15,16)/p-1/b14-8+
InChIKeyOGZFWPZRAGDHGG-RIYZIHGNSA-M
XLogP2.05
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate?
The IUPAC name of 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate (CID 139381845) is 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate.
What is the SMILES notation for 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate?
The canonical SMILES for 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate is C=C(C#N)/N=C/C(=C)c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate?
The InChIKey is OGZFWPZRAGDHGG-RIYZIHGNSA-M. The full InChI is InChI=1S/C12H10N2O2S/c1-9(8-14-10(2)7-13)11-3-5-12(6-4-11)17(15)16/h3-6,8H,1-2H2,(H,15,16)/p-1/b14-8+.
What are the key properties of 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate?
4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate has a molecular weight of 245.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate is sourced from PubChem (CID 139381845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).