S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate

C34H22O2S2 — CID 101344097

IUPACS-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc3c(ccc4cc(C#Cc5ccc(SC(C)=O)cc5)ccc43)c2)cc1
InChIInChI=1S/C34H22O2S2/c1-23(35)37-31-15-7-25(8-16-31)3-5-27-11-19-33-29(21-27)13-14-30-22-28(12-20-34(30)33)6-4-26-9-17-32(18-10-26)38-24(2)36/h7-22H,1-2H3
InChIKeyAYEOBRLXWXLRCF-UHFFFAOYSA-N
MW526.68 g/mol
LogP8.07
Rot. Bonds2

About S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate

S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate (PubChem CID 101344097) has the molecular formula C34H22O2S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
PubChem CID101344097
Molecular FormulaC34H22O2S2
Molecular Weight526.68 g/mol
Exact Mass526.11
IUPAC NameS-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc3c(ccc4cc(C#Cc5ccc(SC(C)=O)cc5)ccc43)c2)cc1
InChIInChI=1S/C34H22O2S2/c1-23(35)37-31-15-7-25(8-16-31)3-5-27-11-19-33-29(21-27)13-14-30-22-28(12-20-34(30)33)6-4-26-9-17-32(18-10-26)38-24(2)36/h7-22H,1-2H3
InChIKeyAYEOBRLXWXLRCF-UHFFFAOYSA-N
XLogP8.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate (CID 101344097) is S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc3c(ccc4cc(C#Cc5ccc(SC(C)=O)cc5)ccc43)c2)cc1.
What is the InChIKey of S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate?
The InChIKey is AYEOBRLXWXLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O2S2/c1-23(35)37-31-15-7-25(8-16-31)3-5-27-11-19-33-29(21-27)13-14-30-22-28(12-20-34(30)33)6-4-26-9-17-32(18-10-26)38-24(2)36/h7-22H,1-2H3.
What are the key properties of S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate has a molecular weight of 526.68 g/mol, XLogP of 8.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 101344097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).