1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene

C11H8ClF3S — CID 170468225

IUPAC1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(C#CCCCl)cc1
InChIInChI=1S/C11H8ClF3S/c12-8-2-1-3-9-4-6-10(7-5-9)16-11(13,14)15/h4-7H,2,8H2
InChIKeyAEESWJWPVPUSOL-UHFFFAOYSA-N
MW264.70 g/mol
LogP4.28
Rot. Bonds2

About 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene

1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene (PubChem CID 170468225) has the molecular formula C11H8ClF3S and a molecular weight of 264.70 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene
PubChem CID170468225
Molecular FormulaC11H8ClF3S
Molecular Weight264.70 g/mol
Exact Mass264.00
IUPAC Name1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(C#CCCCl)cc1
InChIInChI=1S/C11H8ClF3S/c12-8-2-1-3-9-4-6-10(7-5-9)16-11(13,14)15/h4-7H,2,8H2
InChIKeyAEESWJWPVPUSOL-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.70
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chlorobut-1-ynyl)phenyl]-trimethylsilane
CID 170467968
4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride
CID 170468025
5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467288
4-[4-(4-chlorobut-1-ynyl)phenoxy]aniline
CID 170468687
3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
4-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467712
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
1-[4-(4-chlorobut-1-ynyl)phenyl]pyrazole
CID 170468440
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene (CID 170468225) is 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccc(C#CCCCl)cc1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is AEESWJWPVPUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3S/c12-8-2-1-3-9-4-6-10(7-5-9)16-11(13,14)15/h4-7H,2,8H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene?
1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 264.70 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 170468225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).