2-tert-butylthiophen-3-one

C8H12OS — CID 23261688

IUPAC2-tert-butylthiophen-3-one
SMILESCC(C)(C)C1SC=CC1=O
InChIInChI=1S/C8H12OS/c1-8(2,3)7-6(9)4-5-10-7/h4-5,7H,1-3H3
InChIKeyOBTFBPUAMZQFPW-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.23
Rot. Bonds

About 2-tert-butylthiophen-3-one

2-tert-butylthiophen-3-one (PubChem CID 23261688) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-tert-butylthiophen-3-one.

Molecular Properties

Compound Name2-tert-butylthiophen-3-one
PubChem CID23261688
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-tert-butylthiophen-3-one
SMILESCC(C)(C)C1SC=CC1=O
InChIInChI=1S/C8H12OS/c1-8(2,3)7-6(9)4-5-10-7/h4-5,7H,1-3H3
InChIKeyOBTFBPUAMZQFPW-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylthiophen-3-one?
The IUPAC name of 2-tert-butylthiophen-3-one (CID 23261688) is 2-tert-butylthiophen-3-one.
What is the SMILES notation for 2-tert-butylthiophen-3-one?
The canonical SMILES for 2-tert-butylthiophen-3-one is CC(C)(C)C1SC=CC1=O.
What is the InChIKey of 2-tert-butylthiophen-3-one?
The InChIKey is OBTFBPUAMZQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-8(2,3)7-6(9)4-5-10-7/h4-5,7H,1-3H3.
What are the key properties of 2-tert-butylthiophen-3-one?
2-tert-butylthiophen-3-one has a molecular weight of 156.25 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylthiophen-3-one is sourced from PubChem (CID 23261688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).