(2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal

C15H16OS — CID 10824222

IUPAC(2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal
SMILESCCCC/C(C=O)=C\c1cc2ccccc2s1
InChIInChI=1S/C15H16OS/c1-2-3-6-12(11-16)9-14-10-13-7-4-5-8-15(13)17-14/h4-5,7-11H,2-3,6H2,1H3/b12-9+
InChIKeyLIYUZSKPPMWMGU-FMIVXFBMSA-N
MW244.36 g/mol
LogP4.67
Rot. Bonds5

About (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal

(2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal (PubChem CID 10824222) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal.

Molecular Properties

Compound Name(2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal
PubChem CID10824222
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name(2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal
SMILESCCCC/C(C=O)=C\c1cc2ccccc2s1
InChIInChI=1S/C15H16OS/c1-2-3-6-12(11-16)9-14-10-13-7-4-5-8-15(13)17-14/h4-5,7-11H,2-3,6H2,1H3/b12-9+
InChIKeyLIYUZSKPPMWMGU-FMIVXFBMSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
(2Z)-2-(pyridin-2-ylmethylidene)hexanal
CID 88508885
(2Z)-2-[[dimethyl(naphthalen-2-yl)silyl]methylidene]hexanal
CID 11695063
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
2-butyl-1-benzothiophene
CID 70061043
ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
CID 23650873
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
2-[(E)-2-phenanthren-3-ylprop-1-enyl]-1-benzothiophene
CID 13409748
(2E)-2-[(2-methylphenyl)methylidene]nonanal
CID 118666956
ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
CID 14696267
2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene
CID 13409742
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal?
The IUPAC name of (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal (CID 10824222) is (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal.
What is the SMILES notation for (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal?
The canonical SMILES for (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal is CCCC/C(C=O)=C\c1cc2ccccc2s1.
What is the InChIKey of (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal?
The InChIKey is LIYUZSKPPMWMGU-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H16OS/c1-2-3-6-12(11-16)9-14-10-13-7-4-5-8-15(13)17-14/h4-5,7-11H,2-3,6H2,1H3/b12-9+.
What are the key properties of (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal?
(2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal has a molecular weight of 244.36 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-benzothiophen-2-ylmethylidene)hexanal is sourced from PubChem (CID 10824222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).