3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol

C25H36N2S — CID 101009194

IUPAC3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
SMILESCCCCCCCCCCc1ccc(/N=N/c2ccc(CCCS)cc2)cc1
InChIInChI=1S/C25H36N2S/c1-2-3-4-5-6-7-8-9-11-22-13-17-24(18-14-22)26-27-25-19-15-23(16-20-25)12-10-21-28/h13-20,28H,2-12,21H2,1H3/b27-26+
InChIKeyNXANLFSJHOYMBH-CYYJNZCTSA-N
MW396.64 g/mol
LogP8.65
Rot. Bonds14

About 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol

3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol (PubChem CID 101009194) has the molecular formula C25H36N2S and a molecular weight of 396.64 g/mol. Its IUPAC name is 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol.

Molecular Properties

Compound Name3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
PubChem CID101009194
Molecular FormulaC25H36N2S
Molecular Weight396.64 g/mol
Exact Mass396.26
IUPAC Name3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
SMILESCCCCCCCCCCc1ccc(/N=N/c2ccc(CCCS)cc2)cc1
InChIInChI=1S/C25H36N2S/c1-2-3-4-5-6-7-8-9-11-22-13-17-24(18-14-22)26-27-25-19-15-23(16-20-25)12-10-21-28/h13-20,28H,2-12,21H2,1H3/b27-26+
InChIKeyNXANLFSJHOYMBH-CYYJNZCTSA-N
XLogP8.65
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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5,11,17,23-tetrakis[(4-octylphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
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CID 91071669

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol?
The IUPAC name of 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol (CID 101009194) is 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol.
What is the SMILES notation for 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol?
The canonical SMILES for 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol is CCCCCCCCCCc1ccc(/N=N/c2ccc(CCCS)cc2)cc1.
What is the InChIKey of 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol?
The InChIKey is NXANLFSJHOYMBH-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H36N2S/c1-2-3-4-5-6-7-8-9-11-22-13-17-24(18-14-22)26-27-25-19-15-23(16-20-25)12-10-21-28/h13-20,28H,2-12,21H2,1H3/b27-26+.
What are the key properties of 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol?
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol has a molecular weight of 396.64 g/mol, XLogP of 8.65, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol is sourced from PubChem (CID 101009194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).