3-methyl-4-prop-2-ynylsulfonylmorpholine

C8H13NO3S — CID 130620453

IUPAC3-methyl-4-prop-2-ynylsulfonylmorpholine
SMILESC#CCS(=O)(=O)N1CCOCC1C
InChIInChI=1S/C8H13NO3S/c1-3-6-13(10,11)9-4-5-12-7-8(9)2/h1,8H,4-7H2,2H3
InChIKeyQZGWTWZYNHCMCJ-UHFFFAOYSA-N
MW203.26 g/mol
LogP-0.33
Rot. Bonds2

About 3-methyl-4-prop-2-ynylsulfonylmorpholine

3-methyl-4-prop-2-ynylsulfonylmorpholine (PubChem CID 130620453) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-methyl-4-prop-2-ynylsulfonylmorpholine.

Molecular Properties

Compound Name3-methyl-4-prop-2-ynylsulfonylmorpholine
PubChem CID130620453
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-methyl-4-prop-2-ynylsulfonylmorpholine
SMILESC#CCS(=O)(=O)N1CCOCC1C
InChIInChI=1S/C8H13NO3S/c1-3-6-13(10,11)9-4-5-12-7-8(9)2/h1,8H,4-7H2,2H3
InChIKeyQZGWTWZYNHCMCJ-UHFFFAOYSA-N
XLogP-0.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-prop-2-ynylsulfonylmorpholine?
The IUPAC name of 3-methyl-4-prop-2-ynylsulfonylmorpholine (CID 130620453) is 3-methyl-4-prop-2-ynylsulfonylmorpholine.
What is the SMILES notation for 3-methyl-4-prop-2-ynylsulfonylmorpholine?
The canonical SMILES for 3-methyl-4-prop-2-ynylsulfonylmorpholine is C#CCS(=O)(=O)N1CCOCC1C.
What is the InChIKey of 3-methyl-4-prop-2-ynylsulfonylmorpholine?
The InChIKey is QZGWTWZYNHCMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-6-13(10,11)9-4-5-12-7-8(9)2/h1,8H,4-7H2,2H3.
What are the key properties of 3-methyl-4-prop-2-ynylsulfonylmorpholine?
3-methyl-4-prop-2-ynylsulfonylmorpholine has a molecular weight of 203.26 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-prop-2-ynylsulfonylmorpholine is sourced from PubChem (CID 130620453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).