S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate

C24H15NO3S — CID 10135429

IUPACS-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H15NO3S/c1-18(26)29-23-15-11-20(12-16-23)7-8-21-10-14-22(24(17-21)25(27)28)13-9-19-5-3-2-4-6-19/h2-6,10-12,14-17H,1H3
InChIKeyKHIIGDVUYLBTPF-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.03
Rot. Bonds2

About S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 10135429) has the molecular formula C24H15NO3S and a molecular weight of 397.46 g/mol. Its IUPAC name is S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID10135429
Molecular FormulaC24H15NO3S
Molecular Weight397.46 g/mol
Exact Mass397.08
IUPAC NameS-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H15NO3S/c1-18(26)29-23-15-11-20(12-16-23)7-8-21-10-14-22(24(17-21)25(27)28)13-9-19-5-3-2-4-6-19/h2-6,10-12,14-17H,1H3
InChIKeyKHIIGDVUYLBTPF-UHFFFAOYSA-N
XLogP5.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10272245
S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 10184718
S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
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
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101355620
[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
CID 70792163
4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
CID 101134374
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 101348270
S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
CID 89316664
S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
CID 101344097
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (CID 10135429) is S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is KHIIGDVUYLBTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO3S/c1-18(26)29-23-15-11-20(12-16-23)7-8-21-10-14-22(24(17-21)25(27)28)13-9-19-5-3-2-4-6-19/h2-6,10-12,14-17H,1H3.
What are the key properties of S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 397.46 g/mol, XLogP of 5.03, 2 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-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 10135429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).