benzoic acid;ethane;1-thiophen-2-ylethanone

C17H24O3S — CID 158279091

IUPACbenzoic acid;ethane;1-thiophen-2-ylethanone
SMILESCC.CC.CC(=O)c1cccs1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H6OS.2C2H6/c8-7(9)6-4-2-1-3-5-6;1-5(7)6-3-2-4-8-6;2*1-2/h1-5H,(H,8,9);2-4H,1H3;2*1-2H3
InChIKeyGJZHNYHSQHLYHJ-UHFFFAOYSA-N
MW308.44 g/mol
LogP5.39
Rot. Bonds2

About benzoic acid;ethane;1-thiophen-2-ylethanone

benzoic acid;ethane;1-thiophen-2-ylethanone (PubChem CID 158279091) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is benzoic acid;ethane;1-thiophen-2-ylethanone.

Molecular Properties

Compound Namebenzoic acid;ethane;1-thiophen-2-ylethanone
PubChem CID158279091
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Namebenzoic acid;ethane;1-thiophen-2-ylethanone
SMILESCC.CC.CC(=O)c1cccs1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H6OS.2C2H6/c8-7(9)6-4-2-1-3-5-6;1-5(7)6-3-2-4-8-6;2*1-2/h1-5H,(H,8,9);2-4H,1H3;2*1-2H3
InChIKeyGJZHNYHSQHLYHJ-UHFFFAOYSA-N
XLogP5.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
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CID 142681507
CID 11204853
CID 11204853
benzoic acid;ethane;ethene
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CID 67901482
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CID 174752818
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
benzoyl thiophene-2-carboxylate
CID 174319053
2-phenyl-1-thiophen-2-ylprop-2-en-1-one
CID 3007406
benzoic acid;methanamine
CID 158244769

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethane;1-thiophen-2-ylethanone?
The IUPAC name of benzoic acid;ethane;1-thiophen-2-ylethanone (CID 158279091) is benzoic acid;ethane;1-thiophen-2-ylethanone.
What is the SMILES notation for benzoic acid;ethane;1-thiophen-2-ylethanone?
The canonical SMILES for benzoic acid;ethane;1-thiophen-2-ylethanone is CC.CC.CC(=O)c1cccs1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethane;1-thiophen-2-ylethanone?
The InChIKey is GJZHNYHSQHLYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H6OS.2C2H6/c8-7(9)6-4-2-1-3-5-6;1-5(7)6-3-2-4-8-6;2*1-2/h1-5H,(H,8,9);2-4H,1H3;2*1-2H3.
What are the key properties of benzoic acid;ethane;1-thiophen-2-ylethanone?
benzoic acid;ethane;1-thiophen-2-ylethanone has a molecular weight of 308.44 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethane;1-thiophen-2-ylethanone is sourced from PubChem (CID 158279091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).