2-tert-butylsulfanylpropanal

C7H14OS — CID 11137307

IUPAC2-tert-butylsulfanylpropanal
SMILESCC(C=O)SC(C)(C)C
InChIInChI=1S/C7H14OS/c1-6(5-8)9-7(2,3)4/h5-6H,1-4H3
InChIKeyWBBRGNNGJWKGOE-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.11
Rot. Bonds2

About 2-tert-butylsulfanylpropanal

2-tert-butylsulfanylpropanal (PubChem CID 11137307) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2-tert-butylsulfanylpropanal.

Molecular Properties

Compound Name2-tert-butylsulfanylpropanal
PubChem CID11137307
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2-tert-butylsulfanylpropanal
SMILESCC(C=O)SC(C)(C)C
InChIInChI=1S/C7H14OS/c1-6(5-8)9-7(2,3)4/h5-6H,1-4H3
InChIKeyWBBRGNNGJWKGOE-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-tert-butylsulfanylbutanal
CID 175493057
(2S)-2-tert-butylsulfanylpentanal
CID 11084379
chloromethane;2-methylpropanal
CID 145351273
(2S)-2-fluoropropanal
CID 98007652
[(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate
CID 155401916
2,2-dimethylpropanenitrile;methane;2-methylpropanal
CID 159993493
2,2,3,3,4-pentamethylpentanal
CID 87784908
2-tert-butylsulfanyl-3-methylbutanoic acid
CID 19381276
2-methylpropanal;zirconium
CID 87321410
2-methylpropanal;titanium
CID 87093638
(2R)-2-tert-butylsulfanylpropan-1-ol
CID 54434626
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylpropanal?
The IUPAC name of 2-tert-butylsulfanylpropanal (CID 11137307) is 2-tert-butylsulfanylpropanal.
What is the SMILES notation for 2-tert-butylsulfanylpropanal?
The canonical SMILES for 2-tert-butylsulfanylpropanal is CC(C=O)SC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanylpropanal?
The InChIKey is WBBRGNNGJWKGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6(5-8)9-7(2,3)4/h5-6H,1-4H3.
What are the key properties of 2-tert-butylsulfanylpropanal?
2-tert-butylsulfanylpropanal has a molecular weight of 146.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylpropanal is sourced from PubChem (CID 11137307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).