1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene

C15H10ClF3S — CID 73427426

IUPAC1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)C=Cc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3S/c16-12-5-7-13(8-6-12)20-14-4-2-1-3-11(14)9-10-15(17,18)19/h1-10H
InChIKeyYAZRSXWXYLFFCR-UHFFFAOYSA-N
MW314.76 g/mol
LogP6.07
Rot. Bonds3

About 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene

1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene (PubChem CID 73427426) has the molecular formula C15H10ClF3S and a molecular weight of 314.76 g/mol. Its IUPAC name is 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene
PubChem CID73427426
Molecular FormulaC15H10ClF3S
Molecular Weight314.76 g/mol
Exact Mass314.01
IUPAC Name1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)C=Cc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3S/c16-12-5-7-13(8-6-12)20-14-4-2-1-3-11(14)9-10-15(17,18)19/h1-10H
InChIKeyYAZRSXWXYLFFCR-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.76
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene (CID 73427426) is 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene is FC(F)(F)C=Cc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene?
The InChIKey is YAZRSXWXYLFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3S/c16-12-5-7-13(8-6-12)20-14-4-2-1-3-11(14)9-10-15(17,18)19/h1-10H.
What are the key properties of 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene?
1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene has a molecular weight of 314.76 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 73427426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).