2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid

C12H10N2O3S — CID 2981874

IUPAC2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)cc1)C(N)=S
InChIInChI=1S/C12H10N2O3S/c13-6-9(12(14)18)5-8-1-3-10(4-2-8)17-7-11(15)16/h1-5H,7H2,(H2,14,18)(H,15,16)
InChIKeyOKBLZRITSCPMAZ-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.34
Rot. Bonds5

About 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid

2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid (PubChem CID 2981874) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
PubChem CID2981874
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)cc1)C(N)=S
InChIInChI=1S/C12H10N2O3S/c13-6-9(12(14)18)5-8-1-3-10(4-2-8)17-7-11(15)16/h1-5H,7H2,(H2,14,18)(H,15,16)
InChIKeyOKBLZRITSCPMAZ-UHFFFAOYSA-N
XLogP1.34
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide
CID 2979995
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid (CID 2981874) is 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid is N#CC(=Cc1ccc(OCC(=O)O)cc1)C(N)=S.
What is the InChIKey of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid?
The InChIKey is OKBLZRITSCPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c13-6-9(12(14)18)5-8-1-3-10(4-2-8)17-7-11(15)16/h1-5H,7H2,(H2,14,18)(H,15,16).
What are the key properties of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid?
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid has a molecular weight of 262.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 2981874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).