(2S)-2-tert-butylsulfanyl-3-phenylpropanal

C13H18OS — CID 11074984

IUPAC(2S)-2-tert-butylsulfanyl-3-phenylpropanal
SMILESCC(C)(C)S[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H18OS/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyWTFPWBDCIGBFAD-LBPRGKRZSA-N
MW222.35 g/mol
LogP3.33
Rot. Bonds4

About (2S)-2-tert-butylsulfanyl-3-phenylpropanal

(2S)-2-tert-butylsulfanyl-3-phenylpropanal (PubChem CID 11074984) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (2S)-2-tert-butylsulfanyl-3-phenylpropanal.

Molecular Properties

Compound Name(2S)-2-tert-butylsulfanyl-3-phenylpropanal
PubChem CID11074984
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(2S)-2-tert-butylsulfanyl-3-phenylpropanal
SMILESCC(C)(C)S[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H18OS/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyWTFPWBDCIGBFAD-LBPRGKRZSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.33
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-tert-butylsulfanyl-3-phenylpropanal?
The IUPAC name of (2S)-2-tert-butylsulfanyl-3-phenylpropanal (CID 11074984) is (2S)-2-tert-butylsulfanyl-3-phenylpropanal.
What is the SMILES notation for (2S)-2-tert-butylsulfanyl-3-phenylpropanal?
The canonical SMILES for (2S)-2-tert-butylsulfanyl-3-phenylpropanal is CC(C)(C)S[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-tert-butylsulfanyl-3-phenylpropanal?
The InChIKey is WTFPWBDCIGBFAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18OS/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-tert-butylsulfanyl-3-phenylpropanal?
(2S)-2-tert-butylsulfanyl-3-phenylpropanal has a molecular weight of 222.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butylsulfanyl-3-phenylpropanal is sourced from PubChem (CID 11074984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).