(5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate

C18H24F2N2O3S — CID 90952184

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate
SMILESCC1CCC(C(C)C)C(OS(=O)c2nc3c(OC(F)F)cccc3[nH]2)C1
InChIInChI=1S/C18H24F2N2O3S/c1-10(2)12-8-7-11(3)9-15(12)25-26(23)18-21-13-5-4-6-14(16(13)22-18)24-17(19)20/h4-6,10-12,15,17H,7-9H2,1-3H3,(H,21,22)
InChIKeyDKJDZHQKYBMSND-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.66
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate

(5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate (PubChem CID 90952184) has the molecular formula C18H24F2N2O3S and a molecular weight of 386.46 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate
PubChem CID90952184
Molecular FormulaC18H24F2N2O3S
Molecular Weight386.46 g/mol
Exact Mass386.15
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate
SMILESCC1CCC(C(C)C)C(OS(=O)c2nc3c(OC(F)F)cccc3[nH]2)C1
InChIInChI=1S/C18H24F2N2O3S/c1-10(2)12-8-7-11(3)9-15(12)25-26(23)18-21-13-5-4-6-14(16(13)22-18)24-17(19)20/h4-6,10-12,15,17H,7-9H2,1-3H3,(H,21,22)
InChIKeyDKJDZHQKYBMSND-UHFFFAOYSA-N
XLogP4.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-furan-2-sulfinate
CID 10978536
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
CID 134935222
4-(difluoromethoxy)-2-(methoxymethyl)-1H-benzimidazole
CID 141359482
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-trifluoromethanesulfinate
CID 11161606
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate
CID 178184208
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxynaphthalene
CID 127258138
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyfuran
CID 71368513
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate
CID 10550180
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate (CID 90952184) is (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate is CC1CCC(C(C)C)C(OS(=O)c2nc3c(OC(F)F)cccc3[nH]2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate?
The InChIKey is DKJDZHQKYBMSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O3S/c1-10(2)12-8-7-11(3)9-15(12)25-26(23)18-21-13-5-4-6-14(16(13)22-18)24-17(19)20/h4-6,10-12,15,17H,7-9H2,1-3H3,(H,21,22).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate?
(5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate has a molecular weight of 386.46 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate is sourced from PubChem (CID 90952184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).