cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C36H52N2OS2 — CID 160707391

IUPACcumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1ccn[nH]1.CC(C)c1ccoc1.CC(C)c1ccsc1
InChIInChI=1S/C9H12.C7H10O.2C7H10S.C6H10N2/c1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyRRKDECMRDXZJMO-UHFFFAOYSA-N
MW592.96 g/mol
LogP12.49
Rot. Bonds5

About cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 160707391) has the molecular formula C36H52N2OS2 and a molecular weight of 592.96 g/mol. Its IUPAC name is cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
PubChem CID160707391
Molecular FormulaC36H52N2OS2
Molecular Weight592.96 g/mol
Exact Mass592.35
IUPAC Namecumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1ccn[nH]1.CC(C)c1ccoc1.CC(C)c1ccsc1
InChIInChI=1S/C9H12.C7H10O.2C7H10S.C6H10N2/c1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyRRKDECMRDXZJMO-UHFFFAOYSA-N
XLogP12.49
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(furan-2-yl)-2-methylsulfanyl-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile
CID 2821108
3-(furan-2-ylmethylsulfanyl)-6,6-dimethyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 21184535
5-[(E)-2-(furan-2-yl)ethenyl]-3-[5-[(E)-2-(1H-pyrazol-5-yl)ethenyl]thiophen-2-yl]-1H-pyrazole
CID 129168858
5-(2-thiophen-2-ylfuran-3-yl)-1H-pyrazole
CID 140968867
4-(furan-2-yl)-5-thiophen-2-yl-1H-pyrazole
CID 140977811
5-[2-(furan-2-yl)-4-phenylthiophen-3-yl]-1H-pyrazole
CID 141079827
1,5-Dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
CID 158813165
1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane
CID 159008641
1,5-Dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
CID 160185606
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
CID 160981940
1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane
CID 161761974
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(1H-inden-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
CID 162145316

Frequently Asked Questions

What is the IUPAC name of cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 160707391) is cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1ccn[nH]1.CC(C)c1ccoc1.CC(C)c1ccsc1.
What is the InChIKey of cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is RRKDECMRDXZJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H10O.2C7H10S.C6H10N2/c1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3,(H,7,8).
What are the key properties of cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 592.96 g/mol, XLogP of 12.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;3-propan-2-ylfuran;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 160707391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).