2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene

C14H10ClF3OS — CID 140800518

IUPAC2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C14H10ClF3OS/c15-11-6-7-12(19-14(16,17)18)13(8-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGEFQTUVYXORXHA-UHFFFAOYSA-N
MW318.75 g/mol
LogP5.53
Rot. Bonds4

About 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene

2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene (PubChem CID 140800518) has the molecular formula C14H10ClF3OS and a molecular weight of 318.75 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene
PubChem CID140800518
Molecular FormulaC14H10ClF3OS
Molecular Weight318.75 g/mol
Exact Mass318.01
IUPAC Name2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C14H10ClF3OS/c15-11-6-7-12(19-14(16,17)18)13(8-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGEFQTUVYXORXHA-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.75
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Dichloro-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]benzene
CID 2744518
1-(4-Chlorophenylthio)methoxy-3-trifluoromethylbenzene
CID 13097729
6-Chloro-3,7-difluoro-2-phenyl-1,4lambda6-benzoxathiine 4,4-dioxide
CID 162410471
4-Chloro-2-methoxy-1-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 178346443
4-Chloro-2-(4-methylphenyl)sulfonyl-1-(trifluoromethoxy)benzene
CID 20259966
1-Chloro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]benzene
CID 59882021
1-(4-Chlorophenyl)sulfanyl-2-methoxy-3-(trifluoromethyl)benzene
CID 70431755
2-(5-Chloro-2-methoxyphenyl)sulfanyl-4-(trifluoromethyl)phenol
CID 70808171
1-Chloro-4-(4-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzene
CID 71038657
4-Chloro-1-(fluoromethoxy)-2-methylsulfanylbenzene
CID 89767598
2-Chloro-1,3-difluoro-4-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 121413607
2-Chloro-1-(5-fluoro-2-methoxyphenyl)sulfanyl-4-methylbenzene
CID 123894520

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene (CID 140800518) is 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(Cl)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene?
The InChIKey is GEFQTUVYXORXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3OS/c15-11-6-7-12(19-14(16,17)18)13(8-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene?
2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene has a molecular weight of 318.75 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 140800518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).