1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene

C16H12F3NS — CID 10662503

IUPAC1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene
SMILES[C-]#[N+]C(Sc1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NS/c1-11-6-8-14(9-7-11)21-15(20-2)12-4-3-5-13(10-12)16(17,18)19/h3-10,15H,1H3
InChIKeyURDLXIPBCVXXDJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.72
Rot. Bonds3

About 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene

1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene (PubChem CID 10662503) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene
PubChem CID10662503
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene
SMILES[C-]#[N+]C(Sc1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NS/c1-11-6-8-14(9-7-11)21-15(20-2)12-4-3-5-13(10-12)16(17,18)19/h3-10,15H,1H3
InChIKeyURDLXIPBCVXXDJ-UHFFFAOYSA-N
XLogP5.72
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.72
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-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 60799413
2-(4-methylphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64619482
1-methyl-4-[2-[3-(trifluoromethyl)phenyl]propyl]benzene
CID 91289654
2-(4-methylphenyl)-1-phenyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 118130027
CID 162573398
CID 162573398
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678
3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 105141503
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770
1-(2-fluoro-5-methylphenyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 62792020
[(2,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193884
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483

Frequently Asked Questions

What is the IUPAC name of 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene (CID 10662503) is 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene is [C-]#[N+]C(Sc1ccc(C)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene?
The InChIKey is URDLXIPBCVXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c1-11-6-8-14(9-7-11)21-15(20-2)12-4-3-5-13(10-12)16(17,18)19/h3-10,15H,1H3.
What are the key properties of 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene?
1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene has a molecular weight of 307.34 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isocyano-(4-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 10662503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).