1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one

C10H17NOS — CID 166510381

IUPAC1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC1C(C)C
InChIInChI=1S/C10H17NOS/c1-4-10(12)11-5-6-13-7-9(11)8(2)3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyXBPICOOZXNJEDD-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.77
Rot. Bonds2

About 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one

1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one (PubChem CID 166510381) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one
PubChem CID166510381
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC1C(C)C
InChIInChI=1S/C10H17NOS/c1-4-10(12)11-5-6-13-7-9(11)8(2)3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyXBPICOOZXNJEDD-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one (CID 166510381) is 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one is C=CC(=O)N1CCSCC1C(C)C.
What is the InChIKey of 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one?
The InChIKey is XBPICOOZXNJEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-4-10(12)11-5-6-13-7-9(11)8(2)3/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one?
1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one has a molecular weight of 199.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 166510381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).