2-methylsulfanyl-3-oxobutanal

C5H8O2S — CID 10240842

IUPAC2-methylsulfanyl-3-oxobutanal
SMILESCSC(C=O)C(C)=O
InChIInChI=1S/C5H8O2S/c1-4(7)5(3-6)8-2/h3,5H,1-2H3
InChIKeyJTGKQNRBRREXJU-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.51
Rot. Bonds3

About 2-methylsulfanyl-3-oxobutanal

2-methylsulfanyl-3-oxobutanal (PubChem CID 10240842) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-methylsulfanyl-3-oxobutanal.

Molecular Properties

Compound Name2-methylsulfanyl-3-oxobutanal
PubChem CID10240842
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2-methylsulfanyl-3-oxobutanal
SMILESCSC(C=O)C(C)=O
InChIInChI=1S/C5H8O2S/c1-4(7)5(3-6)8-2/h3,5H,1-2H3
InChIKeyJTGKQNRBRREXJU-UHFFFAOYSA-N
XLogP0.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(Methylthio)butanal
CID 61845
4-(Methylthio)butanal
CID 62000
S-(2-Formylisopropyl)thioacetate
CID 536251
3-(1-Methyl-3-oxo-propylsulfanyl)-butyraldehyde
CID 85615693
4-Methylsulfanyl-2-oxobutanal
CID 24821832
2-Methylsulfanylbutanedial
CID 57166222
(3S)-3-methylsulfanylbutanal
CID 643442
S-(2-methoxyethyl) 3-oxobutanethioate
CID 10535278
S-(1,4-Dioxopentan-3-yl) ethanethioate
CID 15130547
S-(1,4-Dioxopentan-2-yl) ethanethioate
CID 15130548
2-Methylsulfanylbutanal
CID 15680339
3-Ethylsulfanyl-2-oxopropanal
CID 19373758

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-oxobutanal?
The IUPAC name of 2-methylsulfanyl-3-oxobutanal (CID 10240842) is 2-methylsulfanyl-3-oxobutanal.
What is the SMILES notation for 2-methylsulfanyl-3-oxobutanal?
The canonical SMILES for 2-methylsulfanyl-3-oxobutanal is CSC(C=O)C(C)=O.
What is the InChIKey of 2-methylsulfanyl-3-oxobutanal?
The InChIKey is JTGKQNRBRREXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(7)5(3-6)8-2/h3,5H,1-2H3.
What are the key properties of 2-methylsulfanyl-3-oxobutanal?
2-methylsulfanyl-3-oxobutanal has a molecular weight of 132.18 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-oxobutanal is sourced from PubChem (CID 10240842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).