4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde

C12H9ClO2S — CID 19621674

IUPAC4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(COc2ccccc2Cl)cs1
InChIInChI=1S/C12H9ClO2S/c13-11-3-1-2-4-12(11)15-7-9-5-10(6-14)16-8-9/h1-6,8H,7H2
InChIKeyBDXNUJRUJFGTML-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.79
Rot. Bonds4

About 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde

4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde (PubChem CID 19621674) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde
PubChem CID19621674
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(COc2ccccc2Cl)cs1
InChIInChI=1S/C12H9ClO2S/c13-11-3-1-2-4-12(11)15-7-9-5-10(6-14)16-8-9/h1-6,8H,7H2
InChIKeyBDXNUJRUJFGTML-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenoxy)methyl]-5-methylthiophene-2-carbaldehyde
CID 19621675
4-[(2-chlorophenoxy)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19503002
5-[(2-chlorophenoxy)methyl]-2,4-dimethylbenzaldehyde
CID 726878
4-[(2-chlorophenoxy)methyl]-N-(2-pyrazol-1-ylethyl)thiophene-2-carboxamide
CID 19503232
N-(3-chloro-4-methoxyphenyl)-4-[(2-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503027
4-[(2-chlorophenoxy)methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 19503099
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19503215
2-bromo-5-[(2-chlorophenoxy)methyl]phenol
CID 117220261
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503171
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503188
4-[(2-chlorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19503120

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde (CID 19621674) is 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde is O=Cc1cc(COc2ccccc2Cl)cs1.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde?
The InChIKey is BDXNUJRUJFGTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c13-11-3-1-2-4-12(11)15-7-9-5-10(6-14)16-8-9/h1-6,8H,7H2.
What are the key properties of 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde?
4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde has a molecular weight of 252.72 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 19621674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).