1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)

C35H30N2O2S2 — CID 72715659

IUPAC1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)
SMILESN#Cc1ccc(-c2ccc(SC(=O)CCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H30N2O2S2/c36-24-26-8-12-28(13-9-26)30-16-20-32(21-17-30)40-34(38)6-4-2-1-3-5-7-35(39)41-33-22-18-31(19-23-33)29-14-10-27(25-37)11-15-29/h8-23H,1-7H2
InChIKeyYAFKJEGAOZXQHH-UHFFFAOYSA-N
MW574.77 g/mol
LogP9.43
Rot. Bonds12

About 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)

1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate) (PubChem CID 72715659) has the molecular formula C35H30N2O2S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate).

Molecular Properties

Compound Name1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)
PubChem CID72715659
Molecular FormulaC35H30N2O2S2
Molecular Weight574.77 g/mol
Exact Mass574.17
IUPAC Name1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)
SMILESN#Cc1ccc(-c2ccc(SC(=O)CCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H30N2O2S2/c36-24-26-8-12-28(13-9-26)30-16-20-32(21-17-30)40-34(38)6-4-2-1-3-5-7-35(39)41-33-22-18-31(19-23-33)29-14-10-27(25-37)11-15-29/h8-23H,1-7H2
InChIKeyYAFKJEGAOZXQHH-UHFFFAOYSA-N
XLogP9.43
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate) 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-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid
CID 160846006
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
S-[4-(4-nonoxyphenyl)phenyl] octanethioate
CID 88624934
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-hydroxysulfanylbenzonitrile
CID 67172799
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
6-(4-cyanophenoxy)hexanoic acid
CID 22388922

Frequently Asked Questions

What is the IUPAC name of 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)?
The IUPAC name of 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate) (CID 72715659) is 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate).
What is the SMILES notation for 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)?
The canonical SMILES for 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate) is N#Cc1ccc(-c2ccc(SC(=O)CCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)?
The InChIKey is YAFKJEGAOZXQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O2S2/c36-24-26-8-12-28(13-9-26)30-16-20-32(21-17-30)40-34(38)6-4-2-1-3-5-7-35(39)41-33-22-18-31(19-23-33)29-14-10-27(25-37)11-15-29/h8-23H,1-7H2.
What are the key properties of 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)?
1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate) has a molecular weight of 574.77 g/mol, XLogP of 9.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate) is sourced from PubChem (CID 72715659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).