4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde

C16H15IO3S — CID 159643020

IUPAC4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde
SMILESO=Cc1ccc(I)cc1.O=Cc1ccc(SCCO)cc1
InChIInChI=1S/C9H10O2S.C7H5IO/c10-5-6-12-9-3-1-8(7-11)2-4-9;8-7-3-1-6(5-9)2-4-7/h1-4,7,10H,5-6H2;1-5H
InChIKeyMQPDCVNYZIGNLZ-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.69
Rot. Bonds5

About 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde

4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde (PubChem CID 159643020) has the molecular formula C16H15IO3S and a molecular weight of 414.26 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde
PubChem CID159643020
Molecular FormulaC16H15IO3S
Molecular Weight414.26 g/mol
Exact Mass413.98
IUPAC Name4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde
SMILESO=Cc1ccc(I)cc1.O=Cc1ccc(SCCO)cc1
InChIInChI=1S/C9H10O2S.C7H5IO/c10-5-6-12-9-3-1-8(7-11)2-4-9;8-7-3-1-6(5-9)2-4-7/h1-4,7,10H,5-6H2;1-5H
InChIKeyMQPDCVNYZIGNLZ-UHFFFAOYSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde (CID 159643020) is 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde is O=Cc1ccc(I)cc1.O=Cc1ccc(SCCO)cc1.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde?
The InChIKey is MQPDCVNYZIGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C7H5IO/c10-5-6-12-9-3-1-8(7-11)2-4-9;8-7-3-1-6(5-9)2-4-7/h1-4,7,10H,5-6H2;1-5H.
What are the key properties of 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde?
4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde has a molecular weight of 414.26 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde is sourced from PubChem (CID 159643020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).