2-methyl-2-propylthiophen-3-one

C8H12OS — CID 57001076

IUPAC2-methyl-2-propylthiophen-3-one
SMILESCCCC1(C)SC=CC1=O
InChIInChI=1S/C8H12OS/c1-3-5-8(2)7(9)4-6-10-8/h4,6H,3,5H2,1-2H3
InChIKeyHXKCKFDYRVCQJV-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.37
Rot. Bonds2

About 2-methyl-2-propylthiophen-3-one

2-methyl-2-propylthiophen-3-one (PubChem CID 57001076) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-methyl-2-propylthiophen-3-one.

Molecular Properties

Compound Name2-methyl-2-propylthiophen-3-one
PubChem CID57001076
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-methyl-2-propylthiophen-3-one
SMILESCCCC1(C)SC=CC1=O
InChIInChI=1S/C8H12OS/c1-3-5-8(2)7(9)4-6-10-8/h4,6H,3,5H2,1-2H3
InChIKeyHXKCKFDYRVCQJV-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propylthiophen-3-one?
The IUPAC name of 2-methyl-2-propylthiophen-3-one (CID 57001076) is 2-methyl-2-propylthiophen-3-one.
What is the SMILES notation for 2-methyl-2-propylthiophen-3-one?
The canonical SMILES for 2-methyl-2-propylthiophen-3-one is CCCC1(C)SC=CC1=O.
What is the InChIKey of 2-methyl-2-propylthiophen-3-one?
The InChIKey is HXKCKFDYRVCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-3-5-8(2)7(9)4-6-10-8/h4,6H,3,5H2,1-2H3.
What are the key properties of 2-methyl-2-propylthiophen-3-one?
2-methyl-2-propylthiophen-3-one has a molecular weight of 156.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propylthiophen-3-one is sourced from PubChem (CID 57001076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).