4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde

C12H9ClOS2 — CID 103290698

IUPAC4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(SCc2ccccc2Cl)cs1
InChIInChI=1S/C12H9ClOS2/c13-12-4-2-1-3-9(12)7-15-11-5-10(6-14)16-8-11/h1-6,8H,7H2
InChIKeyAKPZIMDUCXASOQ-UHFFFAOYSA-N
MW268.79 g/mol
LogP4.51
Rot. Bonds4

About 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde

4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde (PubChem CID 103290698) has the molecular formula C12H9ClOS2 and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde
PubChem CID103290698
Molecular FormulaC12H9ClOS2
Molecular Weight268.79 g/mol
Exact Mass267.98
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(SCc2ccccc2Cl)cs1
InChIInChI=1S/C12H9ClOS2/c13-12-4-2-1-3-9(12)7-15-11-5-10(6-14)16-8-11/h1-6,8H,7H2
InChIKeyAKPZIMDUCXASOQ-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 54.51
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-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde (CID 103290698) is 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde is O=Cc1cc(SCc2ccccc2Cl)cs1.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
The InChIKey is AKPZIMDUCXASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClOS2/c13-12-4-2-1-3-9(12)7-15-11-5-10(6-14)16-8-11/h1-6,8H,7H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde has a molecular weight of 268.79 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 103290698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).