[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate

C16H22N2O3S — CID 59319740

IUPAC[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H22N2O3S/c1-4-16(2,3)14(20)21-9-11(19)10-22-15-17-12-7-5-6-8-13(12)18-15/h5-8,11,19H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyBJRZXAGIZXZWNU-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.00
Rot. Bonds7

About [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate

[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate (PubChem CID 59319740) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
PubChem CID59319740
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H22N2O3S/c1-4-16(2,3)14(20)21-9-11(19)10-22-15-17-12-7-5-6-8-13(12)18-15/h5-8,11,19H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyBJRZXAGIZXZWNU-UHFFFAOYSA-N
XLogP3.00
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558
1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol
CID 58091790
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
CID 43166361
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
CID 43166360
[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
CID 122413807
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960
4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
CID 2859327
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295
ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
CID 63034322

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate (CID 59319740) is [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The InChIKey is BJRZXAGIZXZWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-16(2,3)14(20)21-9-11(19)10-22-15-17-12-7-5-6-8-13(12)18-15/h5-8,11,19H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate?
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate has a molecular weight of 322.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59319740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).