1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol

C15H28N2OS — CID 21423782

IUPAC1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol
SMILESCCCCCCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C15H28N2OS/c1-2-3-4-5-6-7-8-11-19-13-15(18)12-17-10-9-16-14-17/h9-10,14-15,18H,2-8,11-13H2,1H3
InChIKeyFKTZSVSBLMQVRK-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.73
Rot. Bonds12

About 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol

1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol (PubChem CID 21423782) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol
PubChem CID21423782
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol
SMILESCCCCCCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C15H28N2OS/c1-2-3-4-5-6-7-8-11-19-13-15(18)12-17-10-9-16-14-17/h9-10,14-15,18H,2-8,11-13H2,1H3
InChIKeyFKTZSVSBLMQVRK-UHFFFAOYSA-N
XLogP3.73
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol?
The IUPAC name of 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol (CID 21423782) is 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol.
What is the SMILES notation for 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol?
The canonical SMILES for 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol is CCCCCCCCCSCC(O)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol?
The InChIKey is FKTZSVSBLMQVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-2-3-4-5-6-7-8-11-19-13-15(18)12-17-10-9-16-14-17/h9-10,14-15,18H,2-8,11-13H2,1H3.
What are the key properties of 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol?
1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol has a molecular weight of 284.47 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-3-nonylsulfanylpropan-2-ol is sourced from PubChem (CID 21423782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).