1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one

C21H24N2O3S — CID 19370558

IUPAC1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(OCC(O)CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H24N2O3S/c1-14(2)11-20(25)15-7-9-17(10-8-15)26-12-16(24)13-27-21-22-18-5-3-4-6-19(18)23-21/h3-10,14,16,24H,11-13H2,1-2H3,(H,22,23)
InChIKeyLLTIQTDUIDOXKU-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.32
Rot. Bonds9

About 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one

1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one (PubChem CID 19370558) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
PubChem CID19370558
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(OCC(O)CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H24N2O3S/c1-14(2)11-20(25)15-7-9-17(10-8-15)26-12-16(24)13-27-21-22-18-5-3-4-6-19(18)23-21/h3-10,14,16,24H,11-13H2,1-2H3,(H,22,23)
InChIKeyLLTIQTDUIDOXKU-UHFFFAOYSA-N
XLogP4.32
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223145
1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one
CID 67803955
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59319740
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
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-methylpropyl 4-[3-[[5-[(Z)-but-2-enyl]-4-phenyl-1H-imidazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzoate
CID 142807159
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]acetamide
CID 94844743
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 1282459

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one (CID 19370558) is 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1ccc(OCC(O)CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one?
The InChIKey is LLTIQTDUIDOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14(2)11-20(25)15-7-9-17(10-8-15)26-12-16(24)13-27-21-22-18-5-3-4-6-19(18)23-21/h3-10,14,16,24H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one?
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 384.50 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 19370558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).