1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol

C14H18N2O3S — CID 58091790

IUPAC1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol
SMILESC=C(C)C(CC(O)CSc1nc2ccccc2[nH]1)OO
InChIInChI=1S/C14H18N2O3S/c1-9(2)13(19-18)7-10(17)8-20-14-15-11-5-3-4-6-12(11)16-14/h3-6,10,13,17-18H,1,7-8H2,2H3,(H,15,16)
InChIKeyXXDRGXQJLGNLJN-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.84
Rot. Bonds7

About 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol

1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol (PubChem CID 58091790) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol
PubChem CID58091790
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol
SMILESC=C(C)C(CC(O)CSc1nc2ccccc2[nH]1)OO
InChIInChI=1S/C14H18N2O3S/c1-9(2)13(19-18)7-10(17)8-20-14-15-11-5-3-4-6-12(11)16-14/h3-6,10,13,17-18H,1,7-8H2,2H3,(H,15,16)
InChIKeyXXDRGXQJLGNLJN-UHFFFAOYSA-N
XLogP2.84
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
CID 43166360
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
CID 43166361
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59319740
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295
4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
CID 2859327
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol?
The IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol (CID 58091790) is 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol?
The canonical SMILES for 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol is C=C(C)C(CC(O)CSc1nc2ccccc2[nH]1)OO.
What is the InChIKey of 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol?
The InChIKey is XXDRGXQJLGNLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(2)13(19-18)7-10(17)8-20-14-15-11-5-3-4-6-12(11)16-14/h3-6,10,13,17-18H,1,7-8H2,2H3,(H,15,16).
What are the key properties of 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol?
1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol has a molecular weight of 294.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol is sourced from PubChem (CID 58091790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).