cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C35H50N2S4 — CID 158764841

IUPACcumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1ccsn1.CC(C)c1cnsc1
InChIInChI=1S/C9H12.2C7H10S.2C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6/h3-8H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyIPCXPCPSWLZMED-UHFFFAOYSA-N
MW627.07 g/mol
LogP13.09
Rot. Bonds5

About cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 158764841) has the molecular formula C35H50N2S4 and a molecular weight of 627.07 g/mol. Its IUPAC name is cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
PubChem CID158764841
Molecular FormulaC35H50N2S4
Molecular Weight627.07 g/mol
Exact Mass626.29
IUPAC Namecumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1ccsn1.CC(C)c1cnsc1
InChIInChI=1S/C9H12.2C7H10S.2C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6/h3-8H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyIPCXPCPSWLZMED-UHFFFAOYSA-N
XLogP13.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.07
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 158764841) is cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1ccsn1.CC(C)c1cnsc1.
What is the InChIKey of cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is IPCXPCPSWLZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C7H10S.2C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6/h3-8H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3.
What are the key properties of cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 627.07 g/mol, XLogP of 13.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 158764841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).