S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate

C16H14FNO2S2 — CID 143156172

IUPACS-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO2S2/c1-11(19)21-10-16(20)12-2-6-14(7-3-12)18-22-15-8-4-13(17)5-9-15/h2-9,18H,10H2,1H3
InChIKeyLCVXNLCMFXLDMX-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.41
Rot. Bonds6

About S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 143156172) has the molecular formula C16H14FNO2S2 and a molecular weight of 335.43 g/mol. Its IUPAC name is S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID143156172
Molecular FormulaC16H14FNO2S2
Molecular Weight335.43 g/mol
Exact Mass335.04
IUPAC NameS-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO2S2/c1-11(19)21-10-16(20)12-2-6-14(7-3-12)18-22-15-8-4-13(17)5-9-15/h2-9,18H,10H2,1H3
InChIKeyLCVXNLCMFXLDMX-UHFFFAOYSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
CID 143157732
S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
CID 143157862
2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone
CID 142977342
4-fluoro-N-[4-(4-methoxyanilino)sulfanylphenyl]benzamide
CID 170977170
N-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)sulfanylamino]benzamide
CID 170976993
4-fluoro-N-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19629433
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
1-(4-fluorophenyl)-2-hydroxysulfanylethanone
CID 142999162
N-[[4-[2-(4-fluorophenyl)sulfanylacetyl]phenyl]methyl]acetamide
CID 17432923
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate (CID 143156172) is S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NSc2ccc(F)cc2)cc1.
What is the InChIKey of S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is LCVXNLCMFXLDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S2/c1-11(19)21-10-16(20)12-2-6-14(7-3-12)18-22-15-8-4-13(17)5-9-15/h2-9,18H,10H2,1H3.
What are the key properties of S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 335.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 143156172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).