1,2-bis(4-octylphenyl)ethane-1,2-dithiol

C30H46S2 — CID 101102627

IUPAC1,2-bis(4-octylphenyl)ethane-1,2-dithiol
SMILESCCCCCCCCc1ccc(C(S)C(S)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C30H46S2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29(31)30(32)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29-32H,3-16H2,1-2H3
InChIKeyNEESLRAAOZOFPC-UHFFFAOYSA-N
MW470.83 g/mol
LogP10.13
Rot. Bonds17

About 1,2-bis(4-octylphenyl)ethane-1,2-dithiol

1,2-bis(4-octylphenyl)ethane-1,2-dithiol (PubChem CID 101102627) has the molecular formula C30H46S2 and a molecular weight of 470.83 g/mol. Its IUPAC name is 1,2-bis(4-octylphenyl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1,2-bis(4-octylphenyl)ethane-1,2-dithiol
PubChem CID101102627
Molecular FormulaC30H46S2
Molecular Weight470.83 g/mol
Exact Mass470.30
IUPAC Name1,2-bis(4-octylphenyl)ethane-1,2-dithiol
SMILESCCCCCCCCc1ccc(C(S)C(S)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C30H46S2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29(31)30(32)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29-32H,3-16H2,1-2H3
InChIKeyNEESLRAAOZOFPC-UHFFFAOYSA-N
XLogP10.13
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,2-bis(4-octylphenyl)ethane-1,2-dithiol 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

1,2-bis(4-propylphenyl)ethane-1,2-dithiol
CID 101102622
1-butyl-4-nonylbenzene
CID 59545302
bis(4-tridecylphenyl)methanol
CID 139673626
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
(4-undecylphenyl)methanethiol
CID 152658546
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-(1-bromobutyl)-4-hexylbenzene
CID 139813954

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-octylphenyl)ethane-1,2-dithiol?
The IUPAC name of 1,2-bis(4-octylphenyl)ethane-1,2-dithiol (CID 101102627) is 1,2-bis(4-octylphenyl)ethane-1,2-dithiol.
What is the SMILES notation for 1,2-bis(4-octylphenyl)ethane-1,2-dithiol?
The canonical SMILES for 1,2-bis(4-octylphenyl)ethane-1,2-dithiol is CCCCCCCCc1ccc(C(S)C(S)c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-octylphenyl)ethane-1,2-dithiol?
The InChIKey is NEESLRAAOZOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46S2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29(31)30(32)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29-32H,3-16H2,1-2H3.
What are the key properties of 1,2-bis(4-octylphenyl)ethane-1,2-dithiol?
1,2-bis(4-octylphenyl)ethane-1,2-dithiol has a molecular weight of 470.83 g/mol, XLogP of 10.13, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-octylphenyl)ethane-1,2-dithiol is sourced from PubChem (CID 101102627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).