10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol

C26H32N2OS — CID 71350821

IUPAC10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol
SMILESSCCCCCCCCCCOc1ccc(/N=N/c2ccccc2)c2ccccc12
InChIInChI=1S/C26H32N2OS/c30-21-13-6-4-2-1-3-5-12-20-29-26-19-18-25(23-16-10-11-17-24(23)26)28-27-22-14-8-7-9-15-22/h7-11,14-19,30H,1-6,12-13,20-21H2/b28-27+
InChIKeyNLXMCRUHRPMKHA-BYYHNAKLSA-N
MW420.62 g/mol
LogP8.68
Rot. Bonds13

About 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol

10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol (PubChem CID 71350821) has the molecular formula C26H32N2OS and a molecular weight of 420.62 g/mol. Its IUPAC name is 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol.

Molecular Properties

Compound Name10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol
PubChem CID71350821
Molecular FormulaC26H32N2OS
Molecular Weight420.62 g/mol
Exact Mass420.22
IUPAC Name10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol
SMILESSCCCCCCCCCCOc1ccc(/N=N/c2ccccc2)c2ccccc12
InChIInChI=1S/C26H32N2OS/c30-21-13-6-4-2-1-3-5-12-20-29-26-19-18-25(23-16-10-11-17-24(23)26)28-27-22-14-8-7-9-15-22/h7-11,14-19,30H,1-6,12-13,20-21H2/b28-27+
InChIKeyNLXMCRUHRPMKHA-BYYHNAKLSA-N
XLogP8.68
TPSA33.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol?
The IUPAC name of 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol (CID 71350821) is 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol.
What is the SMILES notation for 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol?
The canonical SMILES for 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol is SCCCCCCCCCCOc1ccc(/N=N/c2ccccc2)c2ccccc12.
What is the InChIKey of 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol?
The InChIKey is NLXMCRUHRPMKHA-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H32N2OS/c30-21-13-6-4-2-1-3-5-12-20-29-26-19-18-25(23-16-10-11-17-24(23)26)28-27-22-14-8-7-9-15-22/h7-11,14-19,30H,1-6,12-13,20-21H2/b28-27+.
What are the key properties of 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol?
10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol has a molecular weight of 420.62 g/mol, XLogP of 8.68, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenyldiazenylnaphthalen-1-yl)oxydecane-1-thiol is sourced from PubChem (CID 71350821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).