2-(4-methylsulfanylphenyl)propanal

C10H12OS — CID 105439102

IUPAC2-(4-methylsulfanylphenyl)propanal
SMILESCSc1ccc(C(C)C=O)cc1
InChIInChI=1S/C10H12OS/c1-8(7-11)9-3-5-10(12-2)6-4-9/h3-8H,1-2H3
InChIKeyKKSNRLAEVQCFQS-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.71
Rot. Bonds3

About 2-(4-methylsulfanylphenyl)propanal

2-(4-methylsulfanylphenyl)propanal (PubChem CID 105439102) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)propanal
PubChem CID105439102
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-(4-methylsulfanylphenyl)propanal
SMILESCSc1ccc(C(C)C=O)cc1
InChIInChI=1S/C10H12OS/c1-8(7-11)9-3-5-10(12-2)6-4-9/h3-8H,1-2H3
InChIKeyKKSNRLAEVQCFQS-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.71
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-(4-methylsulfanylphenyl)propanal?
The IUPAC name of 2-(4-methylsulfanylphenyl)propanal (CID 105439102) is 2-(4-methylsulfanylphenyl)propanal.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)propanal?
The canonical SMILES for 2-(4-methylsulfanylphenyl)propanal is CSc1ccc(C(C)C=O)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)propanal?
The InChIKey is KKSNRLAEVQCFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8(7-11)9-3-5-10(12-2)6-4-9/h3-8H,1-2H3.
What are the key properties of 2-(4-methylsulfanylphenyl)propanal?
2-(4-methylsulfanylphenyl)propanal has a molecular weight of 180.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)propanal is sourced from PubChem (CID 105439102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).