2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid

C20H22N2O2S2 — CID 18184923

IUPAC2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid
SMILESCSc1ccc2nc(C(C)Oc3ccc(CC(C)C(=O)S)cc3)[nH]c2c1
InChIInChI=1S/C20H22N2O2S2/c1-12(20(23)25)10-14-4-6-15(7-5-14)24-13(2)19-21-17-9-8-16(26-3)11-18(17)22-19/h4-9,11-13H,10H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyYDEZSBSTAZYANE-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.06
Rot. Bonds7

About 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid

2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid (PubChem CID 18184923) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid.

Molecular Properties

Compound Name2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid
PubChem CID18184923
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid
SMILESCSc1ccc2nc(C(C)Oc3ccc(CC(C)C(=O)S)cc3)[nH]c2c1
InChIInChI=1S/C20H22N2O2S2/c1-12(20(23)25)10-14-4-6-15(7-5-14)24-13(2)19-21-17-9-8-16(26-3)11-18(17)22-19/h4-9,11-13H,10H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyYDEZSBSTAZYANE-UHFFFAOYSA-N
XLogP5.06
TPSA54.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid?
The IUPAC name of 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid (CID 18184923) is 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid.
What is the SMILES notation for 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid?
The canonical SMILES for 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid is CSc1ccc2nc(C(C)Oc3ccc(CC(C)C(=O)S)cc3)[nH]c2c1.
What is the InChIKey of 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid?
The InChIKey is YDEZSBSTAZYANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-12(20(23)25)10-14-4-6-15(7-5-14)24-13(2)19-21-17-9-8-16(26-3)11-18(17)22-19/h4-9,11-13H,10H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid?
2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid has a molecular weight of 386.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid is sourced from PubChem (CID 18184923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).