2-methylthiomorpholine-4-carbaldehyde

C6H11NOS — CID 19848523

IUPAC2-methylthiomorpholine-4-carbaldehyde
SMILESCC1CN(C=O)CCS1
InChIInChI=1S/C6H11NOS/c1-6-4-7(5-8)2-3-9-6/h5-6H,2-4H2,1H3
InChIKeyIEXVIKXLKUOTJT-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.58
Rot. Bonds1

About 2-methylthiomorpholine-4-carbaldehyde

2-methylthiomorpholine-4-carbaldehyde (PubChem CID 19848523) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 2-methylthiomorpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-methylthiomorpholine-4-carbaldehyde
PubChem CID19848523
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name2-methylthiomorpholine-4-carbaldehyde
SMILESCC1CN(C=O)CCS1
InChIInChI=1S/C6H11NOS/c1-6-4-7(5-8)2-3-9-6/h5-6H,2-4H2,1H3
InChIKeyIEXVIKXLKUOTJT-UHFFFAOYSA-N
XLogP0.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.58
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 2-methylthiomorpholine-4-carbaldehyde?
The IUPAC name of 2-methylthiomorpholine-4-carbaldehyde (CID 19848523) is 2-methylthiomorpholine-4-carbaldehyde.
What is the SMILES notation for 2-methylthiomorpholine-4-carbaldehyde?
The canonical SMILES for 2-methylthiomorpholine-4-carbaldehyde is CC1CN(C=O)CCS1.
What is the InChIKey of 2-methylthiomorpholine-4-carbaldehyde?
The InChIKey is IEXVIKXLKUOTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-6-4-7(5-8)2-3-9-6/h5-6H,2-4H2,1H3.
What are the key properties of 2-methylthiomorpholine-4-carbaldehyde?
2-methylthiomorpholine-4-carbaldehyde has a molecular weight of 145.23 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiomorpholine-4-carbaldehyde is sourced from PubChem (CID 19848523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).