1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene

C14H10F5NS2 — CID 91562288

IUPAC1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene
SMILESCC(SNSc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C14H10F5NS2/c1-7(8-5-3-2-4-6-8)21-20-22-14-12(18)10(16)9(15)11(17)13(14)19/h2-7,20H,1H3
InChIKeyPXYCWLPOBNXVDT-UHFFFAOYSA-N
MW351.37 g/mol
LogP5.39
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene

1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene (PubChem CID 91562288) has the molecular formula C14H10F5NS2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene
PubChem CID91562288
Molecular FormulaC14H10F5NS2
Molecular Weight351.37 g/mol
Exact Mass351.02
IUPAC Name1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene
SMILESCC(SNSc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C14H10F5NS2/c1-7(8-5-3-2-4-6-8)21-20-22-14-12(18)10(16)9(15)11(17)13(14)19/h2-7,20H,1H3
InChIKeyPXYCWLPOBNXVDT-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylbenzene
CID 132560479
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CID 164914958
ethane;1-ethylsulfanylethylbenzene
CID 91185856
1-(2-methylpropylsulfanyl)ethylbenzene
CID 126656932
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
1-phenylethylbenzene
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1-phenylethylbenzene
CID 11918
benzene;cumene
CID 157215889

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene (CID 91562288) is 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene is CC(SNSc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene?
The InChIKey is PXYCWLPOBNXVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NS2/c1-7(8-5-3-2-4-6-8)21-20-22-14-12(18)10(16)9(15)11(17)13(14)19/h2-7,20H,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene?
1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene has a molecular weight of 351.37 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(1-phenylethylsulfanylamino)sulfanylbenzene is sourced from PubChem (CID 91562288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).