methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate

C24H30N2O3S — CID 10296077

IUPACmethyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate
SMILESCCCSc1nc2ccc(OCCCCCC(=O)OC)cc2n1-c1ccc(C)cc1
InChIInChI=1S/C24H30N2O3S/c1-4-16-30-24-25-21-14-13-20(29-15-7-5-6-8-23(27)28-3)17-22(21)26(24)19-11-9-18(2)10-12-19/h9-14,17H,4-8,15-16H2,1-3H3
InChIKeyJFZFAUKXEXMMAQ-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.95
Rot. Bonds11

About methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10296077) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10296077
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Namemethyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate
SMILESCCCSc1nc2ccc(OCCCCCC(=O)OC)cc2n1-c1ccc(C)cc1
InChIInChI=1S/C24H30N2O3S/c1-4-16-30-24-25-21-14-13-20(29-15-7-5-6-8-23(27)28-3)17-22(21)26(24)19-11-9-18(2)10-12-19/h9-14,17H,4-8,15-16H2,1-3H3
InChIKeyJFZFAUKXEXMMAQ-UHFFFAOYSA-N
XLogP5.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate (CID 10296077) is methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate is CCCSc1nc2ccc(OCCCCCC(=O)OC)cc2n1-c1ccc(C)cc1.
What is the InChIKey of methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is JFZFAUKXEXMMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-4-16-30-24-25-21-14-13-20(29-15-7-5-6-8-23(27)28-3)17-22(21)26(24)19-11-9-18(2)10-12-19/h9-14,17H,4-8,15-16H2,1-3H3.
What are the key properties of methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 426.58 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(4-methylphenyl)-2-propylsulfanylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10296077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).