[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone

C16H14F3NOS — CID 157367240

IUPAC[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone
SMILESNCCSc1ccc(C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14F3NOS/c17-16(18,19)12-6-7-14(22-9-8-20)13(10-12)15(21)11-4-2-1-3-5-11/h1-7,10H,8-9,20H2
InChIKeyLQXVIMBHDPRUHQ-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.99
Rot. Bonds5

About [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone

[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone (PubChem CID 157367240) has the molecular formula C16H14F3NOS and a molecular weight of 325.36 g/mol. Its IUPAC name is [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone
PubChem CID157367240
Molecular FormulaC16H14F3NOS
Molecular Weight325.36 g/mol
Exact Mass325.07
IUPAC Name[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone
SMILESNCCSc1ccc(C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14F3NOS/c17-16(18,19)12-6-7-14(22-9-8-20)13(10-12)15(21)11-4-2-1-3-5-11/h1-7,10H,8-9,20H2
InChIKeyLQXVIMBHDPRUHQ-UHFFFAOYSA-N
XLogP3.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyto5A10
CID 2821229
(5-Ethyl-2-methylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 13838790
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2,2-Difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone
CID 156635422
1-(2-Methylsulfanyl-5-trifluoromethyl-phenyl)-ethanone
CID 49762863
6-(Trifluoromethyl)-4H-1-benzothiopyran-4-one
CID 102204245
2-Phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
CID 134956044
Phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
CID 135016547
2-Methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
CID 138981277
2-Fluoro-1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfanylethanone
CID 162404390
2-(Benzylamino)sulfanyl-6-(trifluoromethyl)thiochromen-4-one
CID 176436862
2-(2-Cyclopropylsulfanylphenyl)-2,2-difluoro-1-phenylethanone
CID 176437959

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
The IUPAC name of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone (CID 157367240) is [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
The canonical SMILES for [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone is NCCSc1ccc(C(F)(F)F)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
The InChIKey is LQXVIMBHDPRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NOS/c17-16(18,19)12-6-7-14(22-9-8-20)13(10-12)15(21)11-4-2-1-3-5-11/h1-7,10H,8-9,20H2.
What are the key properties of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone?
[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone has a molecular weight of 325.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone is sourced from PubChem (CID 157367240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).