(2S)-2-(4-methylphenyl)sulfanylpropanal

C10H12OS — CID 10352285

IUPAC(2S)-2-(4-methylphenyl)sulfanylpropanal
SMILESCc1ccc(S[C@@H](C)C=O)cc1
InChIInChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-9(2)7-11/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyFVMLGLQFECURSV-VIFPVBQESA-N
MW180.27 g/mol
LogP2.67
Rot. Bonds3

About (2S)-2-(4-methylphenyl)sulfanylpropanal

(2S)-2-(4-methylphenyl)sulfanylpropanal (PubChem CID 10352285) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfanylpropanal.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfanylpropanal
PubChem CID10352285
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(2S)-2-(4-methylphenyl)sulfanylpropanal
SMILESCc1ccc(S[C@@H](C)C=O)cc1
InChIInChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-9(2)7-11/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyFVMLGLQFECURSV-VIFPVBQESA-N
XLogP2.67
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 ≤ 52.67
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 (2S)-2-(4-methylphenyl)sulfanylpropanal?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfanylpropanal (CID 10352285) is (2S)-2-(4-methylphenyl)sulfanylpropanal.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfanylpropanal?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfanylpropanal is Cc1ccc(S[C@@H](C)C=O)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfanylpropanal?
The InChIKey is FVMLGLQFECURSV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-9(2)7-11/h3-7,9H,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfanylpropanal?
(2S)-2-(4-methylphenyl)sulfanylpropanal has a molecular weight of 180.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfanylpropanal is sourced from PubChem (CID 10352285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).