1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene

C44H68S2 — CID 157227802

IUPAC1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene
SMILESCC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cccc(C(C)C)c1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C12H18.2C10H16S/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-5-10(8(3)4)11-6-9;1-7(2)9-5-6-10(11-9)8(3)4/h2*5-10H,1-4H3;2*5-8H,1-4H3
InChIKeyATSZPLDYCLKKPN-UHFFFAOYSA-N
MW661.16 g/mol
LogP15.86
Rot. Bonds8

About 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene

1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene (PubChem CID 157227802) has the molecular formula C44H68S2 and a molecular weight of 661.16 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene
PubChem CID157227802
Molecular FormulaC44H68S2
Molecular Weight661.16 g/mol
Exact Mass660.48
IUPAC Name1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene
SMILESCC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cccc(C(C)C)c1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C12H18.2C10H16S/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-5-10(8(3)4)11-6-9;1-7(2)9-5-6-10(11-9)8(3)4/h2*5-10H,1-4H3;2*5-8H,1-4H3
InChIKeyATSZPLDYCLKKPN-UHFFFAOYSA-N
XLogP15.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.16
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene?
The IUPAC name of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene (CID 157227802) is 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene.
What is the SMILES notation for 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene?
The canonical SMILES for 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene is CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cccc(C(C)C)c1.CC(C)c1csc(C(C)C)c1.
What is the InChIKey of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene?
The InChIKey is ATSZPLDYCLKKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18.2C10H16S/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-5-10(8(3)4)11-6-9;1-7(2)9-5-6-10(11-9)8(3)4/h2*5-10H,1-4H3;2*5-8H,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene?
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene has a molecular weight of 661.16 g/mol, XLogP of 15.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene is sourced from PubChem (CID 157227802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).