1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene

C22H19ClF2OS — CID 167519143

IUPAC1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene
SMILESFC(F)(COCc1ccccc1)c1cc(Cl)ccc1SCc1ccccc1
InChIInChI=1S/C22H19ClF2OS/c23-19-11-12-21(27-15-18-9-5-2-6-10-18)20(13-19)22(24,25)16-26-14-17-7-3-1-4-8-17/h1-13H,14-16H2
InChIKeyAWMGZHMTIZKYBU-UHFFFAOYSA-N
MW404.91 g/mol
LogP6.94
Rot. Bonds8

About 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene

1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene (PubChem CID 167519143) has the molecular formula C22H19ClF2OS and a molecular weight of 404.91 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene
PubChem CID167519143
Molecular FormulaC22H19ClF2OS
Molecular Weight404.91 g/mol
Exact Mass404.08
IUPAC Name1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene
SMILESFC(F)(COCc1ccccc1)c1cc(Cl)ccc1SCc1ccccc1
InChIInChI=1S/C22H19ClF2OS/c23-19-11-12-21(27-15-18-9-5-2-6-10-18)20(13-19)22(24,25)16-26-14-17-7-3-1-4-8-17/h1-13H,14-16H2
InChIKeyAWMGZHMTIZKYBU-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene?
The IUPAC name of 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene (CID 167519143) is 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene.
What is the SMILES notation for 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene?
The canonical SMILES for 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene is FC(F)(COCc1ccccc1)c1cc(Cl)ccc1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene?
The InChIKey is AWMGZHMTIZKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2OS/c23-19-11-12-21(27-15-18-9-5-2-6-10-18)20(13-19)22(24,25)16-26-14-17-7-3-1-4-8-17/h1-13H,14-16H2.
What are the key properties of 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene?
1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene has a molecular weight of 404.91 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-chloro-2-(1,1-difluoro-2-phenylmethoxyethyl)benzene is sourced from PubChem (CID 167519143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).