2-(3,4-dichlorophenyl)sulfanylpropanal

C9H8Cl2OS — CID 165440093

IUPAC2-(3,4-dichlorophenyl)sulfanylpropanal
SMILESCC(C=O)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2OS/c1-6(5-12)13-7-2-3-8(10)9(11)4-7/h2-6H,1H3
InChIKeyRRZAPHHKLQYYHP-UHFFFAOYSA-N
MW235.14 g/mol
LogP3.67
Rot. Bonds3

About 2-(3,4-dichlorophenyl)sulfanylpropanal

2-(3,4-dichlorophenyl)sulfanylpropanal (PubChem CID 165440093) has the molecular formula C9H8Cl2OS and a molecular weight of 235.14 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanylpropanal.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanylpropanal
PubChem CID165440093
Molecular FormulaC9H8Cl2OS
Molecular Weight235.14 g/mol
Exact Mass233.97
IUPAC Name2-(3,4-dichlorophenyl)sulfanylpropanal
SMILESCC(C=O)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2OS/c1-6(5-12)13-7-2-3-8(10)9(11)4-7/h2-6H,1H3
InChIKeyRRZAPHHKLQYYHP-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,4-dichlorophenyl)sulfanylpropanal?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanylpropanal (CID 165440093) is 2-(3,4-dichlorophenyl)sulfanylpropanal.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanylpropanal?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanylpropanal is CC(C=O)Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanylpropanal?
The InChIKey is RRZAPHHKLQYYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2OS/c1-6(5-12)13-7-2-3-8(10)9(11)4-7/h2-6H,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)sulfanylpropanal?
2-(3,4-dichlorophenyl)sulfanylpropanal has a molecular weight of 235.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanylpropanal is sourced from PubChem (CID 165440093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).