2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol

C21H32N2O5S — CID 18884463

IUPAC2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol
SMILESCCCCCCCCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc21
InChIInChI=1S/C21H32N2O5S/c1-2-3-4-5-6-9-12-23-15-11-8-7-10-14(15)22-21(23)29-20-19(27)18(26)17(25)16(13-24)28-20/h7-8,10-11,16-20,24-27H,2-6,9,12-13H2,1H3
InChIKeyKPVIZYXQTJLWIR-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.29
Rot. Bonds10

About 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol

2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol (PubChem CID 18884463) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol
PubChem CID18884463
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol
SMILESCCCCCCCCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc21
InChIInChI=1S/C21H32N2O5S/c1-2-3-4-5-6-9-12-23-15-11-8-7-10-14(15)22-21(23)29-20-19(27)18(26)17(25)16(13-24)28-20/h7-8,10-11,16-20,24-27H,2-6,9,12-13H2,1H3
InChIKeyKPVIZYXQTJLWIR-UHFFFAOYSA-N
XLogP2.29
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]acetonitrile
CID 18884468
2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
CID 2851940
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18884451
2-benzylsulfanyl-1-butylbenzimidazole
CID 46731856
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884447
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol (CID 18884463) is 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol is CCCCCCCCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc21.
What is the InChIKey of 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol?
The InChIKey is KPVIZYXQTJLWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-2-3-4-5-6-9-12-23-15-11-8-7-10-14(15)22-21(23)29-20-19(27)18(26)17(25)16(13-24)28-20/h7-8,10-11,16-20,24-27H,2-6,9,12-13H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol?
2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol has a molecular weight of 424.56 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(1-octylbenzimidazol-2-yl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 18884463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).