3-(pentyldiazenyl)benzenethiol

C11H16N2S — CID 67761597

IUPAC3-(pentyldiazenyl)benzenethiol
SMILESCCCCC/N=N/c1cccc(S)c1
InChIInChI=1S/C11H16N2S/c1-2-3-4-8-12-13-10-6-5-7-11(14)9-10/h5-7,9,14H,2-4,8H2,1H3/b13-12+
InChIKeyCAWBPMGDRQCYEJ-OUKQBFOZSA-N
MW208.33 g/mol
LogP4.25
Rot. Bonds5

About 3-(pentyldiazenyl)benzenethiol

3-(pentyldiazenyl)benzenethiol (PubChem CID 67761597) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(pentyldiazenyl)benzenethiol.

Molecular Properties

Compound Name3-(pentyldiazenyl)benzenethiol
PubChem CID67761597
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name3-(pentyldiazenyl)benzenethiol
SMILESCCCCC/N=N/c1cccc(S)c1
InChIInChI=1S/C11H16N2S/c1-2-3-4-8-12-13-10-6-5-7-11(14)9-10/h5-7,9,14H,2-4,8H2,1H3/b13-12+
InChIKeyCAWBPMGDRQCYEJ-OUKQBFOZSA-N
XLogP4.25
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 3-(pentyldiazenyl)benzenethiol?
The IUPAC name of 3-(pentyldiazenyl)benzenethiol (CID 67761597) is 3-(pentyldiazenyl)benzenethiol.
What is the SMILES notation for 3-(pentyldiazenyl)benzenethiol?
The canonical SMILES for 3-(pentyldiazenyl)benzenethiol is CCCCC/N=N/c1cccc(S)c1.
What is the InChIKey of 3-(pentyldiazenyl)benzenethiol?
The InChIKey is CAWBPMGDRQCYEJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H16N2S/c1-2-3-4-8-12-13-10-6-5-7-11(14)9-10/h5-7,9,14H,2-4,8H2,1H3/b13-12+.
What are the key properties of 3-(pentyldiazenyl)benzenethiol?
3-(pentyldiazenyl)benzenethiol has a molecular weight of 208.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentyldiazenyl)benzenethiol is sourced from PubChem (CID 67761597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).