1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine

C34H47N5OS — CID 159154527

IUPAC1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine
SMILESCC(C)Sc1ccncc1.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1
InChIInChI=1S/C10H12N2.C10H14O.C8H11NS.C6H10N2/c1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)10-8-3-5-9-6-4-8;1-6(2)8-5-3-4-7-8/h3-8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyKJSJSMZNKDAHPP-UHFFFAOYSA-N
MW573.85 g/mol
LogP9.48
Rot. Bonds6

About 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine

1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine (PubChem CID 159154527) has the molecular formula C34H47N5OS and a molecular weight of 573.85 g/mol. Its IUPAC name is 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine.

Molecular Properties

Compound Name1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine
PubChem CID159154527
Molecular FormulaC34H47N5OS
Molecular Weight573.85 g/mol
Exact Mass573.35
IUPAC Name1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine
SMILESCC(C)Sc1ccncc1.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1
InChIInChI=1S/C10H12N2.C10H14O.C8H11NS.C6H10N2/c1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)10-8-3-5-9-6-4-8;1-6(2)8-5-3-4-7-8/h3-8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyKJSJSMZNKDAHPP-UHFFFAOYSA-N
XLogP9.48
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.85
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine?
The IUPAC name of 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine (CID 159154527) is 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine.
What is the SMILES notation for 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine?
The canonical SMILES for 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine is CC(C)Sc1ccncc1.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1.
What is the InChIKey of 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine?
The InChIKey is KJSJSMZNKDAHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.C10H14O.C8H11NS.C6H10N2/c1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)10-8-3-5-9-6-4-8;1-6(2)8-5-3-4-7-8/h3-8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine?
1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine has a molecular weight of 573.85 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;4-propan-2-ylsulfanylpyridine is sourced from PubChem (CID 159154527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).