[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate

C12H10N2O2S — CID 3637754

IUPAC[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(C#N)C(N)=S)cc1
InChIInChI=1S/C12H10N2O2S/c1-8(15)16-11-4-2-9(3-5-11)6-10(7-13)12(14)17/h2-6H,1H3,(H2,14,17)
InChIKeyHZYVPWHMWWYUNQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.80
Rot. Bonds3

About [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate

[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate (PubChem CID 3637754) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
PubChem CID3637754
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(C#N)C(N)=S)cc1
InChIInChI=1S/C12H10N2O2S/c1-8(15)16-11-4-2-9(3-5-11)6-10(7-13)12(14)17/h2-6H,1H3,(H2,14,17)
InChIKeyHZYVPWHMWWYUNQ-UHFFFAOYSA-N
XLogP1.80
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
CID 176980571
methyl 4-[4-[(E)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenyl]benzoate
CID 176980594
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate
CID 139604112
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 15257743
[4-(2,2-dichloroethenyl)phenyl] acetate
CID 13287855
2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
CID 163117930

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate?
The IUPAC name of [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate (CID 3637754) is [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate.
What is the SMILES notation for [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate?
The canonical SMILES for [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate is CC(=O)Oc1ccc(C=C(C#N)C(N)=S)cc1.
What is the InChIKey of [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate?
The InChIKey is HZYVPWHMWWYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-8(15)16-11-4-2-9(3-5-11)6-10(7-13)12(14)17/h2-6H,1H3,(H2,14,17).
What are the key properties of [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate?
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate has a molecular weight of 246.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate is sourced from PubChem (CID 3637754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).