2-methoxy-2-methylsulfanylpropanal

C5H10O2S — CID 12935815

IUPAC2-methoxy-2-methylsulfanylpropanal
SMILESCOC(C)(C=O)SC
InChIInChI=1S/C5H10O2S/c1-5(4-6,7-2)8-3/h4H,1-3H3
InChIKeyOHPOIDLNTUXKOQ-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.91
Rot. Bonds3

About 2-methoxy-2-methylsulfanylpropanal

2-methoxy-2-methylsulfanylpropanal (PubChem CID 12935815) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 2-methoxy-2-methylsulfanylpropanal.

Molecular Properties

Compound Name2-methoxy-2-methylsulfanylpropanal
PubChem CID12935815
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name2-methoxy-2-methylsulfanylpropanal
SMILESCOC(C)(C=O)SC
InChIInChI=1S/C5H10O2S/c1-5(4-6,7-2)8-3/h4H,1-3H3
InChIKeyOHPOIDLNTUXKOQ-UHFFFAOYSA-N
XLogP0.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylsulfanylpropanal?
The IUPAC name of 2-methoxy-2-methylsulfanylpropanal (CID 12935815) is 2-methoxy-2-methylsulfanylpropanal.
What is the SMILES notation for 2-methoxy-2-methylsulfanylpropanal?
The canonical SMILES for 2-methoxy-2-methylsulfanylpropanal is COC(C)(C=O)SC.
What is the InChIKey of 2-methoxy-2-methylsulfanylpropanal?
The InChIKey is OHPOIDLNTUXKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-5(4-6,7-2)8-3/h4H,1-3H3.
What are the key properties of 2-methoxy-2-methylsulfanylpropanal?
2-methoxy-2-methylsulfanylpropanal has a molecular weight of 134.20 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylsulfanylpropanal is sourced from PubChem (CID 12935815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).