4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one

C13H11ClF3NOS2 — CID 151433058

IUPAC4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one
SMILESCCN(Cc1ccccc1C(F)(F)F)c1ssc(=O)c1Cl
InChIInChI=1S/C13H11ClF3NOS2/c1-2-18(11-10(14)12(19)21-20-11)7-8-5-3-4-6-9(8)13(15,16)17/h3-6H,2,7H2,1H3
InChIKeyPCXJEQJQJAZRKM-UHFFFAOYSA-N
MW353.82 g/mol
LogP4.87
Rot. Bonds4

About 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one

4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one (PubChem CID 151433058) has the molecular formula C13H11ClF3NOS2 and a molecular weight of 353.82 g/mol. Its IUPAC name is 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one.

Molecular Properties

Compound Name4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one
PubChem CID151433058
Molecular FormulaC13H11ClF3NOS2
Molecular Weight353.82 g/mol
Exact Mass352.99
IUPAC Name4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one
SMILESCCN(Cc1ccccc1C(F)(F)F)c1ssc(=O)c1Cl
InChIInChI=1S/C13H11ClF3NOS2/c1-2-18(11-10(14)12(19)21-20-11)7-8-5-3-4-6-9(8)13(15,16)17/h3-6H,2,7H2,1H3
InChIKeyPCXJEQJQJAZRKM-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one?
The IUPAC name of 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one (CID 151433058) is 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one.
What is the SMILES notation for 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one?
The canonical SMILES for 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one is CCN(Cc1ccccc1C(F)(F)F)c1ssc(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one?
The InChIKey is PCXJEQJQJAZRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NOS2/c1-2-18(11-10(14)12(19)21-20-11)7-8-5-3-4-6-9(8)13(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one?
4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one has a molecular weight of 353.82 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]dithiol-3-one is sourced from PubChem (CID 151433058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).