1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene

C14H10ClF3S — CID 166081755

IUPAC1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Cl)cccc1SCc1ccccc1
InChIInChI=1S/C14H10ClF3S/c15-11-7-4-8-12(13(11)14(16,17)18)19-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyNVDPRYIPZVOFRT-UHFFFAOYSA-N
MW302.75 g/mol
LogP5.65
Rot. Bonds3

About 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene

1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene (PubChem CID 166081755) has the molecular formula C14H10ClF3S and a molecular weight of 302.75 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene
PubChem CID166081755
Molecular FormulaC14H10ClF3S
Molecular Weight302.75 g/mol
Exact Mass302.01
IUPAC Name1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Cl)cccc1SCc1ccccc1
InChIInChI=1S/C14H10ClF3S/c15-11-7-4-8-12(13(11)14(16,17)18)19-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyNVDPRYIPZVOFRT-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.75
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene (CID 166081755) is 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene is FC(F)(F)c1c(Cl)cccc1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene?
The InChIKey is NVDPRYIPZVOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3S/c15-11-7-4-8-12(13(11)14(16,17)18)19-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene?
1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene has a molecular weight of 302.75 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 166081755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).