1-imidazol-1-yl-3-octylsulfanylpropan-2-ol

C14H26N2OS — CID 21423771

IUPAC1-imidazol-1-yl-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C14H26N2OS/c1-2-3-4-5-6-7-10-18-12-14(17)11-16-9-8-15-13-16/h8-9,13-14,17H,2-7,10-12H2,1H3
InChIKeyYJYFRWBLIYIUCY-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.34
Rot. Bonds11

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

1-imidazol-1-yl-3-octylsulfanylpropan-2-ol (PubChem CID 21423771) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-octylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-imidazol-1-yl-3-octylsulfanylpropan-2-ol
PubChem CID21423771
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name1-imidazol-1-yl-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C14H26N2OS/c1-2-3-4-5-6-7-10-18-12-14(17)11-16-9-8-15-13-16/h8-9,13-14,17H,2-7,10-12H2,1H3
InChIKeyYJYFRWBLIYIUCY-UHFFFAOYSA-N
XLogP3.34
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.34
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-octylsulfanylpropan-2-ol?
The IUPAC name of 1-imidazol-1-yl-3-octylsulfanylpropan-2-ol (CID 21423771) is 1-imidazol-1-yl-3-octylsulfanylpropan-2-ol.
What is the SMILES notation for 1-imidazol-1-yl-3-octylsulfanylpropan-2-ol?
The canonical SMILES for 1-imidazol-1-yl-3-octylsulfanylpropan-2-ol is CCCCCCCCSCC(O)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-3-octylsulfanylpropan-2-ol?
The InChIKey is YJYFRWBLIYIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-2-3-4-5-6-7-10-18-12-14(17)11-16-9-8-15-13-16/h8-9,13-14,17H,2-7,10-12H2,1H3.
What are the key properties of 1-imidazol-1-yl-3-octylsulfanylpropan-2-ol?
1-imidazol-1-yl-3-octylsulfanylpropan-2-ol has a molecular weight of 270.44 g/mol, XLogP of 3.34, 11 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-octylsulfanylpropan-2-ol is sourced from PubChem (CID 21423771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).