(1-methylbenzimidazol-2-yl)sulfanyl hexanoate

C14H18N2O2S — CID 154591995

IUPAC(1-methylbenzimidazol-2-yl)sulfanyl hexanoate
SMILESCCCCCC(=O)OSc1nc2ccccc2n1C
InChIInChI=1S/C14H18N2O2S/c1-3-4-5-10-13(17)18-19-14-15-11-8-6-7-9-12(11)16(14)2/h6-9H,3-5,10H2,1-2H3
InChIKeyOZNXPYWHHMJZER-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.70
Rot. Bonds6

About (1-methylbenzimidazol-2-yl)sulfanyl hexanoate

(1-methylbenzimidazol-2-yl)sulfanyl hexanoate (PubChem CID 154591995) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (1-methylbenzimidazol-2-yl)sulfanyl hexanoate.

Molecular Properties

Compound Name(1-methylbenzimidazol-2-yl)sulfanyl hexanoate
PubChem CID154591995
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(1-methylbenzimidazol-2-yl)sulfanyl hexanoate
SMILESCCCCCC(=O)OSc1nc2ccccc2n1C
InChIInChI=1S/C14H18N2O2S/c1-3-4-5-10-13(17)18-19-14-15-11-8-6-7-9-12(11)16(14)2/h6-9H,3-5,10H2,1-2H3
InChIKeyOZNXPYWHHMJZER-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
CID 51139099
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
N-(3-ethoxypropyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 17405689
N-[3-(1-methylbenzimidazol-2-yl)propyl]hexanamide
CID 56792616
2-(disulfanyl)-1-methylbenzimidazole
CID 123710496
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride
CID 21239130

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-2-yl)sulfanyl hexanoate?
The IUPAC name of (1-methylbenzimidazol-2-yl)sulfanyl hexanoate (CID 154591995) is (1-methylbenzimidazol-2-yl)sulfanyl hexanoate.
What is the SMILES notation for (1-methylbenzimidazol-2-yl)sulfanyl hexanoate?
The canonical SMILES for (1-methylbenzimidazol-2-yl)sulfanyl hexanoate is CCCCCC(=O)OSc1nc2ccccc2n1C.
What is the InChIKey of (1-methylbenzimidazol-2-yl)sulfanyl hexanoate?
The InChIKey is OZNXPYWHHMJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-4-5-10-13(17)18-19-14-15-11-8-6-7-9-12(11)16(14)2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of (1-methylbenzimidazol-2-yl)sulfanyl hexanoate?
(1-methylbenzimidazol-2-yl)sulfanyl hexanoate has a molecular weight of 278.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-2-yl)sulfanyl hexanoate is sourced from PubChem (CID 154591995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).