2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile

C9H8F2N2OS — CID 151235393

IUPAC2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile
SMILESCN(S)c1cccc(OC(F)F)c1C#N
InChIInChI=1S/C9H8F2N2OS/c1-13(15)7-3-2-4-8(6(7)5-12)14-9(10)11/h2-4,9,15H,1H3
InChIKeyNPDWMPBMWXKBGR-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.44
Rot. Bonds3

About 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile

2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile (PubChem CID 151235393) has the molecular formula C9H8F2N2OS and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile
PubChem CID151235393
Molecular FormulaC9H8F2N2OS
Molecular Weight230.24 g/mol
Exact Mass230.03
IUPAC Name2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile
SMILESCN(S)c1cccc(OC(F)F)c1C#N
InChIInChI=1S/C9H8F2N2OS/c1-13(15)7-3-2-4-8(6(7)5-12)14-9(10)11/h2-4,9,15H,1H3
InChIKeyNPDWMPBMWXKBGR-UHFFFAOYSA-N
XLogP2.44
TPSA36.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
CID 118808954
1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea
CID 174698629
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
chloro-[2-cyano-3-(difluoromethoxy)phenyl]-hydroxysulfanium
CID 143858481
6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
CID 171031844
2-bromo-3-(difluoromethoxy)benzonitrile
CID 118996349
2-(difluoromethoxy)-6-(1-ethylpiperidin-4-yl)benzonitrile
CID 67532797
8-(difluoromethoxy)naphthalene-1-carbonitrile
CID 118824832
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
1,3-bis(difluoromethoxy)-2-methylbenzene;ethane
CID 145191188
[2-(difluoromethoxy)phenyl] cyanate
CID 174981539

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile?
The IUPAC name of 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile (CID 151235393) is 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile is CN(S)c1cccc(OC(F)F)c1C#N.
What is the InChIKey of 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile?
The InChIKey is NPDWMPBMWXKBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2OS/c1-13(15)7-3-2-4-8(6(7)5-12)14-9(10)11/h2-4,9,15H,1H3.
What are the key properties of 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile?
2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile has a molecular weight of 230.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile is sourced from PubChem (CID 151235393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).