2-(3-cyanophenoxy)benzenecarbothioic S-acid

C14H9NO2S — CID 175378673

IUPAC2-(3-cyanophenoxy)benzenecarbothioic S-acid
SMILESN#Cc1cccc(Oc2ccccc2C(=O)S)c1
InChIInChI=1S/C14H9NO2S/c15-9-10-4-3-5-11(8-10)17-13-7-2-1-6-12(13)14(16)18/h1-8H,(H,16,18)
InChIKeyDXADDKPVYWUOKZ-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.42
Rot. Bonds3

About 2-(3-cyanophenoxy)benzenecarbothioic S-acid

2-(3-cyanophenoxy)benzenecarbothioic S-acid (PubChem CID 175378673) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-(3-cyanophenoxy)benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(3-cyanophenoxy)benzenecarbothioic S-acid
PubChem CID175378673
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name2-(3-cyanophenoxy)benzenecarbothioic S-acid
SMILESN#Cc1cccc(Oc2ccccc2C(=O)S)c1
InChIInChI=1S/C14H9NO2S/c15-9-10-4-3-5-11(8-10)17-13-7-2-1-6-12(13)14(16)18/h1-8H,(H,16,18)
InChIKeyDXADDKPVYWUOKZ-UHFFFAOYSA-N
XLogP3.42
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(3-cyanophenoxy)benzenecarbothioic S-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-amino-3-(3-cyanophenoxy)benzamide
CID 113333275
5-bromo-2-(3-cyanophenoxy)benzoic acid
CID 114061355
3-(2-chlorophenoxy)benzonitrile
CID 22148146
4-(3-cyanophenoxy)naphthalene-1-carboxylic acid
CID 174753689
3-(2-formylphenoxy)benzonitrile
CID 28603906
N-[2-(3-cyanophenoxy)phenyl]formamide
CID 168652990
3-(2-nitrophenoxy)benzonitrile
CID 9194888
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
(3-cyanophenyl) 2-(difluoromethoxy)benzoate
CID 18080102
3-(2-methanimidoylphenoxy)benzonitrile
CID 145120162
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenoxy)benzenecarbothioic S-acid?
The IUPAC name of 2-(3-cyanophenoxy)benzenecarbothioic S-acid (CID 175378673) is 2-(3-cyanophenoxy)benzenecarbothioic S-acid.
What is the SMILES notation for 2-(3-cyanophenoxy)benzenecarbothioic S-acid?
The canonical SMILES for 2-(3-cyanophenoxy)benzenecarbothioic S-acid is N#Cc1cccc(Oc2ccccc2C(=O)S)c1.
What is the InChIKey of 2-(3-cyanophenoxy)benzenecarbothioic S-acid?
The InChIKey is DXADDKPVYWUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c15-9-10-4-3-5-11(8-10)17-13-7-2-1-6-12(13)14(16)18/h1-8H,(H,16,18).
What are the key properties of 2-(3-cyanophenoxy)benzenecarbothioic S-acid?
2-(3-cyanophenoxy)benzenecarbothioic S-acid has a molecular weight of 255.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenoxy)benzenecarbothioic S-acid is sourced from PubChem (CID 175378673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).