2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile

C10H10F2N2OS — CID 139752141

IUPAC2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile
SMILESCSc1ccc(NC(C#N)OC(F)F)cc1
InChIInChI=1S/C10H10F2N2OS/c1-16-8-4-2-7(3-5-8)14-9(6-13)15-10(11)12/h2-5,9-10,14H,1H3
InChIKeyYONSZHAHTFEZCK-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.91
Rot. Bonds5

About 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile

2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile (PubChem CID 139752141) has the molecular formula C10H10F2N2OS and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile
PubChem CID139752141
Molecular FormulaC10H10F2N2OS
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile
SMILESCSc1ccc(NC(C#N)OC(F)F)cc1
InChIInChI=1S/C10H10F2N2OS/c1-16-8-4-2-7(3-5-8)14-9(6-13)15-10(11)12/h2-5,9-10,14H,1H3
InChIKeyYONSZHAHTFEZCK-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide
CID 1805066
4-(Methylamino)phenyl thiocyanate hydrochloride
CID 2921744
N-methyl-4-thiocyanatoaniline
CID 686389
2,2,2-trifluoro-N-(4-methylsulphanylphenyl)acetamide
CID 266341
Methyl {4-[(difluoromethyl)thio]phenyl}carbamate
CID 1335186
N-(1-Methoxy-2,2,2-trifluoroethyl)aniline
CID 102099254
N-Methyl-4-(methylsulfanyl)aniline
CID 13600571
2-cyano-N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide
CID 2321958
[4-(Ethylamino)phenyl] thiocyanate
CID 21576136
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
CID 3286265
2,2-difluoro-N'-(2-fluoro-4-methylsulfonylphenyl)propane-1,3-diamine
CID 121665016
N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline
CID 43720527

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile?
The IUPAC name of 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile (CID 139752141) is 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile?
The canonical SMILES for 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile is CSc1ccc(NC(C#N)OC(F)F)cc1.
What is the InChIKey of 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile?
The InChIKey is YONSZHAHTFEZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2OS/c1-16-8-4-2-7(3-5-8)14-9(6-13)15-10(11)12/h2-5,9-10,14H,1H3.
What are the key properties of 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile?
2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile is sourced from PubChem (CID 139752141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).