8-imidazol-1-yloctane-1-thiol

C11H20N2S — CID 12870532

IUPAC8-imidazol-1-yloctane-1-thiol
SMILESSCCCCCCCCn1ccnc1
InChIInChI=1S/C11H20N2S/c14-10-6-4-2-1-3-5-8-13-9-7-12-11-13/h7,9,11,14H,1-6,8,10H2
InChIKeyANTLLIGTFKXMMZ-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.15
Rot. Bonds8

About 8-imidazol-1-yloctane-1-thiol

8-imidazol-1-yloctane-1-thiol (PubChem CID 12870532) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 8-imidazol-1-yloctane-1-thiol.

Molecular Properties

Compound Name8-imidazol-1-yloctane-1-thiol
PubChem CID12870532
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name8-imidazol-1-yloctane-1-thiol
SMILESSCCCCCCCCn1ccnc1
InChIInChI=1S/C11H20N2S/c14-10-6-4-2-1-3-5-8-13-9-7-12-11-13/h7,9,11,14H,1-6,8,10H2
InChIKeyANTLLIGTFKXMMZ-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yloctane-1-thiol?
The IUPAC name of 8-imidazol-1-yloctane-1-thiol (CID 12870532) is 8-imidazol-1-yloctane-1-thiol.
What is the SMILES notation for 8-imidazol-1-yloctane-1-thiol?
The canonical SMILES for 8-imidazol-1-yloctane-1-thiol is SCCCCCCCCn1ccnc1.
What is the InChIKey of 8-imidazol-1-yloctane-1-thiol?
The InChIKey is ANTLLIGTFKXMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c14-10-6-4-2-1-3-5-8-13-9-7-12-11-13/h7,9,11,14H,1-6,8,10H2.
What are the key properties of 8-imidazol-1-yloctane-1-thiol?
8-imidazol-1-yloctane-1-thiol has a molecular weight of 212.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yloctane-1-thiol is sourced from PubChem (CID 12870532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).