2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene

C16H14ClF3S — CID 70804899

IUPAC2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCc1ccc(Sc2cc(C(F)(F)F)ccc2C)cc1Cl
InChIInChI=1S/C16H14ClF3S/c1-3-11-5-7-13(9-14(11)17)21-15-8-12(16(18,19)20)6-4-10(15)2/h4-9H,3H2,1-2H3
InChIKeyJGFYSZWEOSIMNY-UHFFFAOYSA-N
MW330.80 g/mol
LogP6.38
Rot. Bonds3

About 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene

2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 70804899) has the molecular formula C16H14ClF3S and a molecular weight of 330.80 g/mol. Its IUPAC name is 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID70804899
Molecular FormulaC16H14ClF3S
Molecular Weight330.80 g/mol
Exact Mass330.05
IUPAC Name2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCCc1ccc(Sc2cc(C(F)(F)F)ccc2C)cc1Cl
InChIInChI=1S/C16H14ClF3S/c1-3-11-5-7-13(9-14(11)17)21-15-8-12(16(18,19)20)6-4-10(15)2/h4-9H,3H2,1-2H3
InChIKeyJGFYSZWEOSIMNY-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.80
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene (CID 70804899) is 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene is CCc1ccc(Sc2cc(C(F)(F)F)ccc2C)cc1Cl.
What is the InChIKey of 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is JGFYSZWEOSIMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3S/c1-3-11-5-7-13(9-14(11)17)21-15-8-12(16(18,19)20)6-4-10(15)2/h4-9H,3H2,1-2H3.
What are the key properties of 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene?
2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 330.80 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 70804899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).