(2S)-3-phenyl-2-propan-2-ylsulfanylpropanal

C12H16OS — CID 14974129

IUPAC(2S)-3-phenyl-2-propan-2-ylsulfanylpropanal
SMILESCC(C)S[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C12H16OS/c1-10(2)14-12(9-13)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t12-/m0/s1
InChIKeyUIZLOLXIMADELQ-LBPRGKRZSA-N
MW208.33 g/mol
LogP2.94
Rot. Bonds5

About (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal

(2S)-3-phenyl-2-propan-2-ylsulfanylpropanal (PubChem CID 14974129) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal.

Molecular Properties

Compound Name(2S)-3-phenyl-2-propan-2-ylsulfanylpropanal
PubChem CID14974129
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name(2S)-3-phenyl-2-propan-2-ylsulfanylpropanal
SMILESCC(C)S[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C12H16OS/c1-10(2)14-12(9-13)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t12-/m0/s1
InChIKeyUIZLOLXIMADELQ-LBPRGKRZSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.94
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)-3-phenyl-2-propan-2-ylsulfanylpropanal?
The IUPAC name of (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal (CID 14974129) is (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal.
What is the SMILES notation for (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal?
The canonical SMILES for (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal is CC(C)S[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal?
The InChIKey is UIZLOLXIMADELQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16OS/c1-10(2)14-12(9-13)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal?
(2S)-3-phenyl-2-propan-2-ylsulfanylpropanal has a molecular weight of 208.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-propan-2-ylsulfanylpropanal is sourced from PubChem (CID 14974129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).