2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene

C18H24S — CID 156777542

IUPAC2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene
SMILESCC(C)(C)CC(C)(C)c1ccsc1-c1ccccc1
InChIInChI=1S/C18H24S/c1-17(2,3)13-18(4,5)15-11-12-19-16(15)14-9-7-6-8-10-14/h6-12H,13H2,1-5H3
InChIKeyFSYAIMZKAFFJNK-UHFFFAOYSA-N
MW272.46 g/mol
LogP6.13
Rot. Bonds3

About 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene

2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene (PubChem CID 156777542) has the molecular formula C18H24S and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene.

Molecular Properties

Compound Name2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene
PubChem CID156777542
Molecular FormulaC18H24S
Molecular Weight272.46 g/mol
Exact Mass272.16
IUPAC Name2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene
SMILESCC(C)(C)CC(C)(C)c1ccsc1-c1ccccc1
InChIInChI=1S/C18H24S/c1-17(2,3)13-18(4,5)15-11-12-19-16(15)14-9-7-6-8-10-14/h6-12H,13H2,1-5H3
InChIKeyFSYAIMZKAFFJNK-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene?
The IUPAC name of 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene (CID 156777542) is 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene.
What is the SMILES notation for 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene?
The canonical SMILES for 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene is CC(C)(C)CC(C)(C)c1ccsc1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene?
The InChIKey is FSYAIMZKAFFJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24S/c1-17(2,3)13-18(4,5)15-11-12-19-16(15)14-9-7-6-8-10-14/h6-12H,13H2,1-5H3.
What are the key properties of 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene?
2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene has a molecular weight of 272.46 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene is sourced from PubChem (CID 156777542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).