4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol

C23H34N4O2S2 — CID 90843307

IUPAC4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol
SMILESCSc1nc(CO)[nH]c1C(C)C.CSc1nc(COCc2ccccc2)[nH]c1C(C)C
InChIInChI=1S/C15H20N2OS.C8H14N2OS/c1-11(2)14-15(19-3)17-13(16-14)10-18-9-12-7-5-4-6-8-12;1-5(2)7-8(12-3)10-6(4-11)9-7/h4-8,11H,9-10H2,1-3H3,(H,16,17);5,11H,4H2,1-3H3,(H,9,10)
InChIKeyOFJHSDONBFTIAR-UHFFFAOYSA-N
MW462.69 g/mol
LogP5.72
Rot. Bonds9

About 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol

4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol (PubChem CID 90843307) has the molecular formula C23H34N4O2S2 and a molecular weight of 462.69 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol.

Molecular Properties

Compound Name4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol
PubChem CID90843307
Molecular FormulaC23H34N4O2S2
Molecular Weight462.69 g/mol
Exact Mass462.21
IUPAC Name4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol
SMILESCSc1nc(CO)[nH]c1C(C)C.CSc1nc(COCc2ccccc2)[nH]c1C(C)C
InChIInChI=1S/C15H20N2OS.C8H14N2OS/c1-11(2)14-15(19-3)17-13(16-14)10-18-9-12-7-5-4-6-8-12;1-5(2)7-8(12-3)10-6(4-11)9-7/h4-8,11H,9-10H2,1-3H3,(H,16,17);5,11H,4H2,1-3H3,(H,9,10)
InChIKeyOFJHSDONBFTIAR-UHFFFAOYSA-N
XLogP5.72
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.69
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 54193166
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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol?
The IUPAC name of 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol (CID 90843307) is 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol.
What is the SMILES notation for 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol?
The canonical SMILES for 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol is CSc1nc(CO)[nH]c1C(C)C.CSc1nc(COCc2ccccc2)[nH]c1C(C)C.
What is the InChIKey of 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol?
The InChIKey is OFJHSDONBFTIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS.C8H14N2OS/c1-11(2)14-15(19-3)17-13(16-14)10-18-9-12-7-5-4-6-8-12;1-5(2)7-8(12-3)10-6(4-11)9-7/h4-8,11H,9-10H2,1-3H3,(H,16,17);5,11H,4H2,1-3H3,(H,9,10).
What are the key properties of 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol?
4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol has a molecular weight of 462.69 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;(4-methylsulfanyl-5-propan-2-yl-1H-imidazol-2-yl)methanol is sourced from PubChem (CID 90843307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).