1-benzothiophene;ethane;pentan-2-one

C15H22OS — CID 91163325

IUPAC1-benzothiophene;ethane;pentan-2-one
SMILESCC.CCCC(C)=O.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C5H10O.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-3-4-5(2)6;1-2/h1-6H;3-4H2,1-2H3;1-2H3
InChIKeyHIQSLZILMBXESD-UHFFFAOYSA-N
MW250.41 g/mol
LogP5.30
Rot. Bonds2

About 1-benzothiophene;ethane;pentan-2-one

1-benzothiophene;ethane;pentan-2-one (PubChem CID 91163325) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-benzothiophene;ethane;pentan-2-one.

Molecular Properties

Compound Name1-benzothiophene;ethane;pentan-2-one
PubChem CID91163325
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name1-benzothiophene;ethane;pentan-2-one
SMILESCC.CCCC(C)=O.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C5H10O.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-3-4-5(2)6;1-2/h1-6H;3-4H2,1-2H3;1-2H3
InChIKeyHIQSLZILMBXESD-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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pentan-2-one;toluene
CID 70447052
1-benzothiophene;propan-2-amine
CID 67916286
1-benzothiophene borate
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CID 142883835
CID 158726547
CID 158726547
1-benzothiophene;4-methoxy-4-oxobut-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;ethane;pentan-2-one?
The IUPAC name of 1-benzothiophene;ethane;pentan-2-one (CID 91163325) is 1-benzothiophene;ethane;pentan-2-one.
What is the SMILES notation for 1-benzothiophene;ethane;pentan-2-one?
The canonical SMILES for 1-benzothiophene;ethane;pentan-2-one is CC.CCCC(C)=O.c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene;ethane;pentan-2-one?
The InChIKey is HIQSLZILMBXESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.C5H10O.C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-3-4-5(2)6;1-2/h1-6H;3-4H2,1-2H3;1-2H3.
What are the key properties of 1-benzothiophene;ethane;pentan-2-one?
1-benzothiophene;ethane;pentan-2-one has a molecular weight of 250.41 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;ethane;pentan-2-one is sourced from PubChem (CID 91163325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).