2-methyl-3-phenylsulfanylpropanal

C10H12OS — CID 11073998

IUPAC2-methyl-3-phenylsulfanylpropanal
SMILESCC(C=O)CSc1ccccc1
InChIInChI=1S/C10H12OS/c1-9(7-11)8-12-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeySMEGYJOSARNLFG-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.61
Rot. Bonds4

About 2-methyl-3-phenylsulfanylpropanal

2-methyl-3-phenylsulfanylpropanal (PubChem CID 11073998) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanylpropanal.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanylpropanal
PubChem CID11073998
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-methyl-3-phenylsulfanylpropanal
SMILESCC(C=O)CSc1ccccc1
InChIInChI=1S/C10H12OS/c1-9(7-11)8-12-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeySMEGYJOSARNLFG-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.61
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-methyl-3-phenylsulfanylpropanal?
The IUPAC name of 2-methyl-3-phenylsulfanylpropanal (CID 11073998) is 2-methyl-3-phenylsulfanylpropanal.
What is the SMILES notation for 2-methyl-3-phenylsulfanylpropanal?
The canonical SMILES for 2-methyl-3-phenylsulfanylpropanal is CC(C=O)CSc1ccccc1.
What is the InChIKey of 2-methyl-3-phenylsulfanylpropanal?
The InChIKey is SMEGYJOSARNLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-9(7-11)8-12-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of 2-methyl-3-phenylsulfanylpropanal?
2-methyl-3-phenylsulfanylpropanal has a molecular weight of 180.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanylpropanal is sourced from PubChem (CID 11073998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).