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

C16H15ClF3NOS — CID 157367239

IUPAC[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride
SMILESCl.NCCSc1ccc(C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14F3NOS.ClH/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;1H
InChIKeyBJIGEZPSQDJRRB-UHFFFAOYSA-N
MW361.82 g/mol
LogP4.41
Rot. Bonds5

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

[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride (PubChem CID 157367239) has the molecular formula C16H15ClF3NOS and a molecular weight of 361.82 g/mol. Its IUPAC name is [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride
PubChem CID157367239
Molecular FormulaC16H15ClF3NOS
Molecular Weight361.82 g/mol
Exact Mass361.05
IUPAC Name[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride
SMILESCl.NCCSc1ccc(C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14F3NOS.ClH/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;1H
InChIKeyBJIGEZPSQDJRRB-UHFFFAOYSA-N
XLogP4.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 54.41
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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CID 6434860
2,2-Difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone
CID 156635422
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-(Benzylamino)sulfanyl-6-(trifluoromethyl)thiochromen-4-one
CID 176436862
2-(2-Cyclopropylsulfanylphenyl)-2,2-difluoro-1-phenylethanone
CID 176437959
1-[2-Phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone
CID 101487379
10,11-Dihydro-2-trifluoromethyl-dibenzo[b,f]-thiepin-10-one
CID 12223968
2-(10,11-Dihydro-8-trifluoromethyl-11-oxodibenzo[b,f]thiepin-2-yl)-propionamide
CID 12895877

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride?
The IUPAC name of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride (CID 157367239) is [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride?
The canonical SMILES for [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride is Cl.NCCSc1ccc(C(F)(F)F)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride?
The InChIKey is BJIGEZPSQDJRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NOS.ClH/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;1H.
What are the key properties of [2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride?
[2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride has a molecular weight of 361.82 g/mol, XLogP of 4.41, 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;hydrochloride is sourced from PubChem (CID 157367239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).