1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene

C11H10F3NS — CID 58515284

IUPAC1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(SC(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H10F3NS/c1-7(2)16-8-4-5-10(15-3)9(6-8)11(12,13)14/h4-7H,1-2H3
InChIKeyWNNANSKSJQKLEM-UHFFFAOYSA-N
MW245.27 g/mol
LogP4.76
Rot. Bonds2

About 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene

1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene (PubChem CID 58515284) has the molecular formula C11H10F3NS and a molecular weight of 245.27 g/mol. Its IUPAC name is 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene
PubChem CID58515284
Molecular FormulaC11H10F3NS
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(SC(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H10F3NS/c1-7(2)16-8-4-5-10(15-3)9(6-8)11(12,13)14/h4-7H,1-2H3
InChIKeyWNNANSKSJQKLEM-UHFFFAOYSA-N
XLogP4.76
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(4-Amino-3-ethylphenyl)sulfanyl]formonitrile
CID 2410351
2-Methyl-4-(phenylthio)benzenamine
CID 10536649
4-(Methylsulfanyl)-3-(trifluoromethyl)aniline
CID 21904685
4-(Cyclohexylsulfanyl)-2-methylaniline
CID 47002735
4-Amino-3-methylphenyl thiocyanate
CID 4644030
4-(Butan-2-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 43188415
2-Amino-5-(methylthio)benzotrifluoride
CID 13070055
2-Methyl-4-(methylsulfanyl)aniline
CID 14361990
Benzofluor
CID 155115
4-(Methylsulfonyl)-2-(trifluoromethyl)aniline
CID 22316757
4-(Tert-butylsulfanyl)-2-methylaniline
CID 43436459
4-Ethylsulfanyl-3-(trifluoromethyl)aniline
CID 60926563

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene (CID 58515284) is 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene is [C-]#[N+]c1ccc(SC(C)C)cc1C(F)(F)F.
What is the InChIKey of 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is WNNANSKSJQKLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NS/c1-7(2)16-8-4-5-10(15-3)9(6-8)11(12,13)14/h4-7H,1-2H3.
What are the key properties of 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene?
1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 245.27 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-propan-2-ylsulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 58515284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).