S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate

C30H34F2O2S — CID 46849972

IUPACS-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate
SMILESCCCCCCCCOc1ccc(C#Cc2c(F)cc(C#CCCCCSC(C)=O)cc2F)cc1
InChIInChI=1S/C30H34F2O2S/c1-3-4-5-6-8-11-20-34-27-17-14-25(15-18-27)16-19-28-29(31)22-26(23-30(28)32)13-10-7-9-12-21-35-24(2)33/h14-15,17-18,22-23H,3-9,11-12,20-21H2,1-2H3
InChIKeyLZZIZYYHNKMOBO-UHFFFAOYSA-N
MW496.66 g/mol
LogP7.91
Rot. Bonds12

About S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate

S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate (PubChem CID 46849972) has the molecular formula C30H34F2O2S and a molecular weight of 496.66 g/mol. Its IUPAC name is S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate
PubChem CID46849972
Molecular FormulaC30H34F2O2S
Molecular Weight496.66 g/mol
Exact Mass496.22
IUPAC NameS-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate
SMILESCCCCCCCCOc1ccc(C#Cc2c(F)cc(C#CCCCCSC(C)=O)cc2F)cc1
InChIInChI=1S/C30H34F2O2S/c1-3-4-5-6-8-11-20-34-27-17-14-25(15-18-27)16-19-28-29(31)22-26(23-30(28)32)13-10-7-9-12-21-35-24(2)33/h14-15,17-18,22-23H,3-9,11-12,20-21H2,1-2H3
InChIKeyLZZIZYYHNKMOBO-UHFFFAOYSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373127
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
CID 102373137
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178

Frequently Asked Questions

What is the IUPAC name of S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate?
The IUPAC name of S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate (CID 46849972) is S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate.
What is the SMILES notation for S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate?
The canonical SMILES for S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate is CCCCCCCCOc1ccc(C#Cc2c(F)cc(C#CCCCCSC(C)=O)cc2F)cc1.
What is the InChIKey of S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate?
The InChIKey is LZZIZYYHNKMOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2O2S/c1-3-4-5-6-8-11-20-34-27-17-14-25(15-18-27)16-19-28-29(31)22-26(23-30(28)32)13-10-7-9-12-21-35-24(2)33/h14-15,17-18,22-23H,3-9,11-12,20-21H2,1-2H3.
What are the key properties of S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate?
S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate has a molecular weight of 496.66 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate is sourced from PubChem (CID 46849972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).