4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde

C18H16OS2 — CID 10757516

IUPAC4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde
SMILESCSc1cc(C(C)c2cc3ccccc3s2)ccc1C=O
InChIInChI=1S/C18H16OS2/c1-12(13-7-8-15(11-19)18(9-13)20-2)17-10-14-5-3-4-6-16(14)21-17/h3-12H,1-2H3
InChIKeyUIBXMPLLDMVBMC-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.59
Rot. Bonds4

About 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde

4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde (PubChem CID 10757516) has the molecular formula C18H16OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde
PubChem CID10757516
Molecular FormulaC18H16OS2
Molecular Weight312.46 g/mol
Exact Mass312.06
IUPAC Name4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde
SMILESCSc1cc(C(C)c2cc3ccccc3s2)ccc1C=O
InChIInChI=1S/C18H16OS2/c1-12(13-7-8-15(11-19)18(9-13)20-2)17-10-14-5-3-4-6-16(14)21-17/h3-12H,1-2H3
InChIKeyUIBXMPLLDMVBMC-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde?
The IUPAC name of 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde (CID 10757516) is 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde.
What is the SMILES notation for 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde?
The canonical SMILES for 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde is CSc1cc(C(C)c2cc3ccccc3s2)ccc1C=O.
What is the InChIKey of 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde?
The InChIKey is UIBXMPLLDMVBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS2/c1-12(13-7-8-15(11-19)18(9-13)20-2)17-10-14-5-3-4-6-16(14)21-17/h3-12H,1-2H3.
What are the key properties of 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde?
4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde has a molecular weight of 312.46 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-2-yl)ethyl]-2-methylsulfanylbenzaldehyde is sourced from PubChem (CID 10757516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).