1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol

C12H22N2OS — CID 21423811

IUPAC1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol
SMILESCCCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C12H22N2OS/c1-2-3-4-5-8-16-10-12(15)9-14-7-6-13-11-14/h6-7,11-12,15H,2-5,8-10H2,1H3
InChIKeyYBVPRIRGPHQTRB-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.56
Rot. Bonds9

About 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol

1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol (PubChem CID 21423811) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol
PubChem CID21423811
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol
SMILESCCCCCCSCC(O)Cn1ccnc1
InChIInChI=1S/C12H22N2OS/c1-2-3-4-5-8-16-10-12(15)9-14-7-6-13-11-14/h6-7,11-12,15H,2-5,8-10H2,1H3
InChIKeyYBVPRIRGPHQTRB-UHFFFAOYSA-N
XLogP2.56
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.56
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-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol?
The IUPAC name of 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol (CID 21423811) is 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol?
The canonical SMILES for 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol is CCCCCCSCC(O)Cn1ccnc1.
What is the InChIKey of 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol?
The InChIKey is YBVPRIRGPHQTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-2-3-4-5-8-16-10-12(15)9-14-7-6-13-11-14/h6-7,11-12,15H,2-5,8-10H2,1H3.
What are the key properties of 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol?
1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol has a molecular weight of 242.39 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyl-3-imidazol-1-ylpropan-2-ol is sourced from PubChem (CID 21423811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).