[4-(2-thiocyanatoacetyl)phenyl] acetate

C11H9NO3S — CID 15486551

IUPAC[4-(2-thiocyanatoacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CSC#N)cc1
InChIInChI=1S/C11H9NO3S/c1-8(13)15-10-4-2-9(3-5-10)11(14)6-16-7-12/h2-5H,6H2,1H3
InChIKeyFHLOKCNTUFSYAS-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.01
Rot. Bonds4

About [4-(2-thiocyanatoacetyl)phenyl] acetate

[4-(2-thiocyanatoacetyl)phenyl] acetate (PubChem CID 15486551) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is [4-(2-thiocyanatoacetyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-thiocyanatoacetyl)phenyl] acetate
PubChem CID15486551
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name[4-(2-thiocyanatoacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CSC#N)cc1
InChIInChI=1S/C11H9NO3S/c1-8(13)15-10-4-2-9(3-5-10)11(14)6-16-7-12/h2-5H,6H2,1H3
InChIKeyFHLOKCNTUFSYAS-UHFFFAOYSA-N
XLogP2.01
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-thiocyanatoacetyl)phenyl] acetate 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-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
[4-(cyanomethylcarbamoyl)phenyl] acetate
CID 3359307
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
(4-carbonochloridoylphenyl) acetate
CID 2756254
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium
CID 5124276
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
acetonitrile;phenyl acetate
CID 175488590
[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-(cyanoamino)phenyl] acetate
CID 102425642

Frequently Asked Questions

What is the IUPAC name of [4-(2-thiocyanatoacetyl)phenyl] acetate?
The IUPAC name of [4-(2-thiocyanatoacetyl)phenyl] acetate (CID 15486551) is [4-(2-thiocyanatoacetyl)phenyl] acetate.
What is the SMILES notation for [4-(2-thiocyanatoacetyl)phenyl] acetate?
The canonical SMILES for [4-(2-thiocyanatoacetyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)CSC#N)cc1.
What is the InChIKey of [4-(2-thiocyanatoacetyl)phenyl] acetate?
The InChIKey is FHLOKCNTUFSYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-8(13)15-10-4-2-9(3-5-10)11(14)6-16-7-12/h2-5H,6H2,1H3.
What are the key properties of [4-(2-thiocyanatoacetyl)phenyl] acetate?
[4-(2-thiocyanatoacetyl)phenyl] acetate has a molecular weight of 235.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-thiocyanatoacetyl)phenyl] acetate is sourced from PubChem (CID 15486551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).