2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal

C11H13ClOS — CID 105486130

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal
SMILESCSc1ccc(C(C)(C)C=O)cc1Cl
InChIInChI=1S/C11H13ClOS/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-7H,1-3H3
InChIKeyIRMUPWPBRFREMO-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.54
Rot. Bonds3

About 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal

2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal (PubChem CID 105486130) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal
PubChem CID105486130
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal
SMILESCSc1ccc(C(C)(C)C=O)cc1Cl
InChIInChI=1S/C11H13ClOS/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-7H,1-3H3
InChIKeyIRMUPWPBRFREMO-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.54
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-chloro-4-methylsulfanylphenyl)-2-methylpropanal?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal (CID 105486130) is 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal is CSc1ccc(C(C)(C)C=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal?
The InChIKey is IRMUPWPBRFREMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-7H,1-3H3.
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal?
2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal has a molecular weight of 228.74 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal is sourced from PubChem (CID 105486130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).