S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate

C27H15F4NO3S — CID 142187618

IUPACS-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESC=C(C)c1c(F)c(F)c(F)c(F)c1C#Cc1ccc(C#Cc2ccc(SC(C)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H15F4NO3S/c1-15(2)23-21(24(28)26(30)27(31)25(23)29)13-10-19-9-6-18(14-22(19)32(34)35)5-4-17-7-11-20(12-8-17)36-16(3)33/h6-9,11-12,14H,1H2,2-3H3
InChIKeyCDJKGKBNJRICSN-UHFFFAOYSA-N
MW509.48 g/mol
LogP6.62
Rot. Bonds3

About S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 142187618) has the molecular formula C27H15F4NO3S and a molecular weight of 509.48 g/mol. Its IUPAC name is S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID142187618
Molecular FormulaC27H15F4NO3S
Molecular Weight509.48 g/mol
Exact Mass509.07
IUPAC NameS-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESC=C(C)c1c(F)c(F)c(F)c(F)c1C#Cc1ccc(C#Cc2ccc(SC(C)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H15F4NO3S/c1-15(2)23-21(24(28)26(30)27(31)25(23)29)13-10-19-9-6-18(14-22(19)32(34)35)5-4-17-7-11-20(12-8-17)36-16(3)33/h6-9,11-12,14H,1H2,2-3H3
InChIKeyCDJKGKBNJRICSN-UHFFFAOYSA-N
XLogP6.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
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CID 10135429
S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10272245
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730
[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101355620
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CID 101344097
S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 102204329
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate
CID 89316625
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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate (CID 142187618) is S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate is C=C(C)c1c(F)c(F)c(F)c(F)c1C#Cc1ccc(C#Cc2ccc(SC(C)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is CDJKGKBNJRICSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F4NO3S/c1-15(2)23-21(24(28)26(30)27(31)25(23)29)13-10-19-9-6-18(14-22(19)32(34)35)5-4-17-7-11-20(12-8-17)36-16(3)33/h6-9,11-12,14H,1H2,2-3H3.
What are the key properties of S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 509.48 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 142187618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).