1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol

C22H26N2O2S — CID 54441622

IUPAC1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol
SMILESCCCCOc1ccc(Sc2ccc(C(O)CCn3ccnc3)cc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-2-3-16-26-19-6-10-21(11-7-19)27-20-8-4-18(5-9-20)22(25)12-14-24-15-13-23-17-24/h4-11,13,15,17,22,25H,2-3,12,14,16H2,1H3
InChIKeyWOMRBVGSGGMAAM-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.34
Rot. Bonds10

About 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol

1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol (PubChem CID 54441622) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol
PubChem CID54441622
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol
SMILESCCCCOc1ccc(Sc2ccc(C(O)CCn3ccnc3)cc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-2-3-16-26-19-6-10-21(11-7-19)27-20-8-4-18(5-9-20)22(25)12-14-24-15-13-23-17-24/h4-11,13,15,17,22,25H,2-3,12,14,16H2,1H3
InChIKeyWOMRBVGSGGMAAM-UHFFFAOYSA-N
XLogP5.34
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
1-[4-(6-imidazol-1-ylhexoxy)phenyl]ethanol
CID 18921919
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylpropan-1-amine
CID 61494811
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
1-(4-butoxyphenyl)-3-morpholin-4-ylpropan-1-ol
CID 82073802
1-(4-butoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)propan-1-ol
CID 82073803
1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride
CID 70213779
1-(4-butoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 82073798

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol?
The IUPAC name of 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol (CID 54441622) is 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol.
What is the SMILES notation for 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol?
The canonical SMILES for 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol is CCCCOc1ccc(Sc2ccc(C(O)CCn3ccnc3)cc2)cc1.
What is the InChIKey of 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol?
The InChIKey is WOMRBVGSGGMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-2-3-16-26-19-6-10-21(11-7-19)27-20-8-4-18(5-9-20)22(25)12-14-24-15-13-23-17-24/h4-11,13,15,17,22,25H,2-3,12,14,16H2,1H3.
What are the key properties of 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol?
1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol has a molecular weight of 382.53 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol is sourced from PubChem (CID 54441622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).