2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde

C16H13ClO2S — CID 79222737

IUPAC2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde
SMILESO=Cc1c(Cl)cccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C16H13ClO2S/c17-14-5-3-6-15(13(14)9-18)19-10-12-8-11-4-1-2-7-16(11)20-12/h1-7,9,12H,8,10H2
InChIKeyKXGKTIGFUWJYST-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.25
Rot. Bonds4

About 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde

2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde (PubChem CID 79222737) has the molecular formula C16H13ClO2S and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde
PubChem CID79222737
Molecular FormulaC16H13ClO2S
Molecular Weight304.80 g/mol
Exact Mass304.03
IUPAC Name2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde
SMILESO=Cc1c(Cl)cccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C16H13ClO2S/c17-14-5-3-6-15(13(14)9-18)19-10-12-8-11-4-1-2-7-16(11)20-12/h1-7,9,12H,8,10H2
InChIKeyKXGKTIGFUWJYST-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.25
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 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde?
The IUPAC name of 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde (CID 79222737) is 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde is O=Cc1c(Cl)cccc1OCC1Cc2ccccc2S1.
What is the InChIKey of 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde?
The InChIKey is KXGKTIGFUWJYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2S/c17-14-5-3-6-15(13(14)9-18)19-10-12-8-11-4-1-2-7-16(11)20-12/h1-7,9,12H,8,10H2.
What are the key properties of 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde?
2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde has a molecular weight of 304.80 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 79222737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).