2,3-dibutyl-1-benzothiophene-6-carbaldehyde

C17H22OS — CID 134965901

IUPAC2,3-dibutyl-1-benzothiophene-6-carbaldehyde
SMILESCCCCc1sc2cc(C=O)ccc2c1CCCC
InChIInChI=1S/C17H22OS/c1-3-5-7-14-15-10-9-13(12-18)11-17(15)19-16(14)8-6-4-2/h9-12H,3-8H2,1-2H3
InChIKeyVIPPCBPGKWIBJK-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.40
Rot. Bonds7

About 2,3-dibutyl-1-benzothiophene-6-carbaldehyde

2,3-dibutyl-1-benzothiophene-6-carbaldehyde (PubChem CID 134965901) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 2,3-dibutyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name2,3-dibutyl-1-benzothiophene-6-carbaldehyde
PubChem CID134965901
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name2,3-dibutyl-1-benzothiophene-6-carbaldehyde
SMILESCCCCc1sc2cc(C=O)ccc2c1CCCC
InChIInChI=1S/C17H22OS/c1-3-5-7-14-15-10-9-13(12-18)11-17(15)19-16(14)8-6-4-2/h9-12H,3-8H2,1-2H3
InChIKeyVIPPCBPGKWIBJK-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.40
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-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130961260
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
CID 141406317
2-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 130970968
6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
(6-fluoro-3-propyl-1-benzothiophen-2-yl)methanamine
CID 102972343
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131078285
2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline
CID 102230912
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
3-hexyl-1H-indole-6-carbaldehyde
CID 156692445
5-butylthiophene-3-carbaldehyde
CID 91750489
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 2,3-dibutyl-1-benzothiophene-6-carbaldehyde (CID 134965901) is 2,3-dibutyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 2,3-dibutyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 2,3-dibutyl-1-benzothiophene-6-carbaldehyde is CCCCc1sc2cc(C=O)ccc2c1CCCC.
What is the InChIKey of 2,3-dibutyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is VIPPCBPGKWIBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-3-5-7-14-15-10-9-13(12-18)11-17(15)19-16(14)8-6-4-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 2,3-dibutyl-1-benzothiophene-6-carbaldehyde?
2,3-dibutyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 274.43 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 134965901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).