1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one

C8H13NO3S2 — CID 66383781

IUPAC1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C8H13NO3S2/c1-3-7(10)9-4-5-13-6-8(9)14(2,11)12/h3,8H,1,4-6H2,2H3
InChIKeyNWKHQQZBHRKPSM-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.12
Rot. Bonds2

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

1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one (PubChem CID 66383781) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one
PubChem CID66383781
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C8H13NO3S2/c1-3-7(10)9-4-5-13-6-8(9)14(2,11)12/h3,8H,1,4-6H2,2H3
InChIKeyNWKHQQZBHRKPSM-UHFFFAOYSA-N
XLogP0.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one (CID 66383781) is 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one is C=CC(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
The InChIKey is NWKHQQZBHRKPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-3-7(10)9-4-5-13-6-8(9)14(2,11)12/h3,8H,1,4-6H2,2H3.
What are the key properties of 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one has a molecular weight of 235.33 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylthiomorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 66383781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).