2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone

C16H14F3NO2S2 — CID 142977342

IUPAC2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone
SMILESCSCC(=O)c1ccc(NSc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO2S2/c1-23-10-15(21)11-2-4-12(5-3-11)20-24-14-8-6-13(7-9-14)22-16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyAQKCXVPMTZWUCG-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.25
Rot. Bonds7

About 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone

2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone (PubChem CID 142977342) has the molecular formula C16H14F3NO2S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone
PubChem CID142977342
Molecular FormulaC16H14F3NO2S2
Molecular Weight373.42 g/mol
Exact Mass373.04
IUPAC Name2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone
SMILESCSCC(=O)c1ccc(NSc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO2S2/c1-23-10-15(21)11-2-4-12(5-3-11)20-24-14-8-6-13(7-9-14)22-16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyAQKCXVPMTZWUCG-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 31541809
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 115781206
CID 175394563
CID 175394563
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
CID 11142882
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
CID 58599354
1-(trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]disulfanyl]benzene
CID 86088132
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
4-fluoro-N-[4-(4-methoxyanilino)sulfanylphenyl]benzamide
CID 170977170

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone (CID 142977342) is 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone is CSCC(=O)c1ccc(NSc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone?
The InChIKey is AQKCXVPMTZWUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S2/c1-23-10-15(21)11-2-4-12(5-3-11)20-24-14-8-6-13(7-9-14)22-16(17,18)19/h2-9,20H,10H2,1H3.
What are the key properties of 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone?
2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone has a molecular weight of 373.42 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone is sourced from PubChem (CID 142977342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).