1-(2,3-dihydrothiophen-3-yl)butan-1-one

C8H12OS — CID 118242348

IUPAC1-(2,3-dihydrothiophen-3-yl)butan-1-one
SMILESCCCC(=O)C1C=CSC1
InChIInChI=1S/C8H12OS/c1-2-3-8(9)7-4-5-10-6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyNABOSTJMDWFFGO-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.23
Rot. Bonds3

About 1-(2,3-dihydrothiophen-3-yl)butan-1-one

1-(2,3-dihydrothiophen-3-yl)butan-1-one (PubChem CID 118242348) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-(2,3-dihydrothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydrothiophen-3-yl)butan-1-one
PubChem CID118242348
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name1-(2,3-dihydrothiophen-3-yl)butan-1-one
SMILESCCCC(=O)C1C=CSC1
InChIInChI=1S/C8H12OS/c1-2-3-8(9)7-4-5-10-6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyNABOSTJMDWFFGO-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 1-(2,3-dihydrothiophen-3-yl)butan-1-one?
The IUPAC name of 1-(2,3-dihydrothiophen-3-yl)butan-1-one (CID 118242348) is 1-(2,3-dihydrothiophen-3-yl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydrothiophen-3-yl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydrothiophen-3-yl)butan-1-one is CCCC(=O)C1C=CSC1.
What is the InChIKey of 1-(2,3-dihydrothiophen-3-yl)butan-1-one?
The InChIKey is NABOSTJMDWFFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-2-3-8(9)7-4-5-10-6-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(2,3-dihydrothiophen-3-yl)butan-1-one?
1-(2,3-dihydrothiophen-3-yl)butan-1-one has a molecular weight of 156.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrothiophen-3-yl)butan-1-one is sourced from PubChem (CID 118242348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).