2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene

C9H6F3NS — CID 66477174

IUPAC2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1N=C=S
InChIInChI=1S/C9H6F3NS/c1-6-2-3-7(9(10,11)12)4-8(6)13-5-14/h2-4H,1H3
InChIKeyMAAKOFXQJBKGDU-UHFFFAOYSA-N
MW217.22 g/mol
LogP3.75
Rot. Bonds1

About 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene

2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene (PubChem CID 66477174) has the molecular formula C9H6F3NS and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene
PubChem CID66477174
Molecular FormulaC9H6F3NS
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Name2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1N=C=S
InChIInChI=1S/C9H6F3NS/c1-6-2-3-7(9(10,11)12)4-8(6)13-5-14/h2-4H,1H3
InChIKeyMAAKOFXQJBKGDU-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene (CID 66477174) is 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)cc1N=C=S.
What is the InChIKey of 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is MAAKOFXQJBKGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NS/c1-6-2-3-7(9(10,11)12)4-8(6)13-5-14/h2-4H,1H3.
What are the key properties of 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene?
2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 217.22 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 66477174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).