1-thiomorpholin-4-ylbutan-1-one

C8H15NOS — CID 784954

IUPAC1-thiomorpholin-4-ylbutan-1-one
SMILESCCCC(=O)N1CCSCC1
InChIInChI=1S/C8H15NOS/c1-2-3-8(10)9-4-6-11-7-5-9/h2-7H2,1H3
InChIKeyQFUYORFZQGDIGS-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.36
Rot. Bonds2

About 1-thiomorpholin-4-ylbutan-1-one

1-thiomorpholin-4-ylbutan-1-one (PubChem CID 784954) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-thiomorpholin-4-ylbutan-1-one
PubChem CID784954
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-thiomorpholin-4-ylbutan-1-one
SMILESCCCC(=O)N1CCSCC1
InChIInChI=1S/C8H15NOS/c1-2-3-8(10)9-4-6-11-7-5-9/h2-7H2,1H3
InChIKeyQFUYORFZQGDIGS-UHFFFAOYSA-N
XLogP1.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of 1-thiomorpholin-4-ylbutan-1-one (CID 784954) is 1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for 1-thiomorpholin-4-ylbutan-1-one is CCCC(=O)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is QFUYORFZQGDIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-2-3-8(10)9-4-6-11-7-5-9/h2-7H2,1H3.
What are the key properties of 1-thiomorpholin-4-ylbutan-1-one?
1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 173.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 784954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).