2-methylsulfanylbutanedial

C5H8O2S — CID 57166222

IUPAC2-methylsulfanylbutanedial
SMILESCSC(C=O)CC=O
InChIInChI=1S/C5H8O2S/c1-8-5(4-7)2-3-6/h3-5H,2H2,1H3
InChIKeyYFJBXNJINLPLMR-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.51
Rot. Bonds4

About 2-methylsulfanylbutanedial

2-methylsulfanylbutanedial (PubChem CID 57166222) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-methylsulfanylbutanedial.

Molecular Properties

Compound Name2-methylsulfanylbutanedial
PubChem CID57166222
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2-methylsulfanylbutanedial
SMILESCSC(C=O)CC=O
InChIInChI=1S/C5H8O2S/c1-8-5(4-7)2-3-6/h3-5H,2H2,1H3
InChIKeyYFJBXNJINLPLMR-UHFFFAOYSA-N
XLogP0.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbutanedial?
The IUPAC name of 2-methylsulfanylbutanedial (CID 57166222) is 2-methylsulfanylbutanedial.
What is the SMILES notation for 2-methylsulfanylbutanedial?
The canonical SMILES for 2-methylsulfanylbutanedial is CSC(C=O)CC=O.
What is the InChIKey of 2-methylsulfanylbutanedial?
The InChIKey is YFJBXNJINLPLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-8-5(4-7)2-3-6/h3-5H,2H2,1H3.
What are the key properties of 2-methylsulfanylbutanedial?
2-methylsulfanylbutanedial has a molecular weight of 132.18 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbutanedial is sourced from PubChem (CID 57166222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).