3-fluoro-4-isothiocyanato-2-methoxybenzonitrile

C9H5FN2OS — CID 88857025

IUPAC3-fluoro-4-isothiocyanato-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(N=C=S)c1F
InChIInChI=1S/C9H5FN2OS/c1-13-9-6(4-11)2-3-7(8(9)10)12-5-14/h2-3H,1H3
InChIKeyFTPYTOBWBIDLKS-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.44
Rot. Bonds2

About 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile

3-fluoro-4-isothiocyanato-2-methoxybenzonitrile (PubChem CID 88857025) has the molecular formula C9H5FN2OS and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-isothiocyanato-2-methoxybenzonitrile
PubChem CID88857025
Molecular FormulaC9H5FN2OS
Molecular Weight208.22 g/mol
Exact Mass208.01
IUPAC Name3-fluoro-4-isothiocyanato-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(N=C=S)c1F
InChIInChI=1S/C9H5FN2OS/c1-13-9-6(4-11)2-3-7(8(9)10)12-5-14/h2-3H,1H3
InChIKeyFTPYTOBWBIDLKS-UHFFFAOYSA-N
XLogP2.44
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile 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

3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile
CID 87708033
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
CID 117333541
2,4-dimethoxy-3-methylsulfanylbenzonitrile
CID 117298729
3,4-diformyl-2-methoxybenzonitrile
CID 171028234
1-chloro-3-isothiocyanato-2-methoxybenzene
CID 15743773
3,4-diamino-2-methoxybenzonitrile
CID 67059560
2,3-difluoro-5-isothiocyanato-4-methoxybenzamide
CID 86665373
2-amino-3-methoxypyridine-4-carbonitrile
CID 119008988

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile?
The IUPAC name of 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile (CID 88857025) is 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile is COc1c(C#N)ccc(N=C=S)c1F.
What is the InChIKey of 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile?
The InChIKey is FTPYTOBWBIDLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2OS/c1-13-9-6(4-11)2-3-7(8(9)10)12-5-14/h2-3H,1H3.
What are the key properties of 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile?
3-fluoro-4-isothiocyanato-2-methoxybenzonitrile has a molecular weight of 208.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-isothiocyanato-2-methoxybenzonitrile is sourced from PubChem (CID 88857025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).