1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol

C23H35ClN2O2S — CID 139821535

IUPAC1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol
SMILESCCCCCCCCCCCOCC(O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C23H35ClN2O2S/c1-2-3-4-5-6-7-8-9-10-15-28-17-21(27)18-29-23-25-16-22(26-23)19-11-13-20(24)14-12-19/h11-14,16,21,27H,2-10,15,17-18H2,1H3,(H,25,26)
InChIKeyNRVISGPFMBTSMM-UHFFFAOYSA-N
MW439.07 g/mol
LogP6.73
Rot. Bonds16

About 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol

1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol (PubChem CID 139821535) has the molecular formula C23H35ClN2O2S and a molecular weight of 439.07 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol
PubChem CID139821535
Molecular FormulaC23H35ClN2O2S
Molecular Weight439.07 g/mol
Exact Mass438.21
IUPAC Name1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol
SMILESCCCCCCCCCCCOCC(O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C23H35ClN2O2S/c1-2-3-4-5-6-7-8-9-10-15-28-17-21(27)18-29-23-25-16-22(26-23)19-11-13-20(24)14-12-19/h11-14,16,21,27H,2-10,15,17-18H2,1H3,(H,25,26)
InChIKeyNRVISGPFMBTSMM-UHFFFAOYSA-N
XLogP6.73
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.07
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate
CID 1080939
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-heptoxypropan-2-ol
CID 21423824
1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 15144521
1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol
CID 107263368
1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 1118769
1-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-butoxypropan-2-ol
CID 107263338
1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264136

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol?
The IUPAC name of 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol (CID 139821535) is 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol is CCCCCCCCCCCOCC(O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol?
The InChIKey is NRVISGPFMBTSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O2S/c1-2-3-4-5-6-7-8-9-10-15-28-17-21(27)18-29-23-25-16-22(26-23)19-11-13-20(24)14-12-19/h11-14,16,21,27H,2-10,15,17-18H2,1H3,(H,25,26).
What are the key properties of 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol?
1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol has a molecular weight of 439.07 g/mol, XLogP of 6.73, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol is sourced from PubChem (CID 139821535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).