4-(3-butylthiophen-2-yl)but-3-enal

C12H16OS — CID 170481673

IUPAC4-(3-butylthiophen-2-yl)but-3-enal
SMILESCCCCc1ccsc1C=CCC=O
InChIInChI=1S/C12H16OS/c1-2-3-6-11-8-10-14-12(11)7-4-5-9-13/h4,7-10H,2-3,5-6H2,1H3
InChIKeyVSHBKNQIPCEQKH-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.69
Rot. Bonds6

About 4-(3-butylthiophen-2-yl)but-3-enal

4-(3-butylthiophen-2-yl)but-3-enal (PubChem CID 170481673) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-(3-butylthiophen-2-yl)but-3-enal.

Molecular Properties

Compound Name4-(3-butylthiophen-2-yl)but-3-enal
PubChem CID170481673
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-(3-butylthiophen-2-yl)but-3-enal
SMILESCCCCc1ccsc1C=CCC=O
InChIInChI=1S/C12H16OS/c1-2-3-6-11-8-10-14-12(11)7-4-5-9-13/h4,7-10H,2-3,5-6H2,1H3
InChIKeyVSHBKNQIPCEQKH-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203
S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
CID 169457695
N-[3-(3-hexylthiophen-2-yl)prop-2-enyl]acetamide
CID 169465939
2-ethenyl-3-tetradecylthiophene
CID 150440528
3-non-5-ynylthiophene-2-carbaldehyde
CID 18373118
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane
CID 161175452
1-(3-butylthiophen-2-yl)ethanone
CID 126660664
3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene
CID 143882637
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815

Frequently Asked Questions

What is the IUPAC name of 4-(3-butylthiophen-2-yl)but-3-enal?
The IUPAC name of 4-(3-butylthiophen-2-yl)but-3-enal (CID 170481673) is 4-(3-butylthiophen-2-yl)but-3-enal.
What is the SMILES notation for 4-(3-butylthiophen-2-yl)but-3-enal?
The canonical SMILES for 4-(3-butylthiophen-2-yl)but-3-enal is CCCCc1ccsc1C=CCC=O.
What is the InChIKey of 4-(3-butylthiophen-2-yl)but-3-enal?
The InChIKey is VSHBKNQIPCEQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-2-3-6-11-8-10-14-12(11)7-4-5-9-13/h4,7-10H,2-3,5-6H2,1H3.
What are the key properties of 4-(3-butylthiophen-2-yl)but-3-enal?
4-(3-butylthiophen-2-yl)but-3-enal has a molecular weight of 208.33 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylthiophen-2-yl)but-3-enal is sourced from PubChem (CID 170481673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).