S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate

C11H21NO2S — CID 153493646

IUPACS-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate
SMILES[3H]CC(C)(C)SC(=O)CCN1CCOCC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)15-10(13)4-5-12-6-8-14-9-7-12/h4-9H2,1-3H3/i1T
InChIKeyUISIYPGMSSQVJP-CNRUNOGKSA-N
MW233.37 g/mol
LogP1.77
Rot. Bonds3

About S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate

S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate (PubChem CID 153493646) has the molecular formula C11H21NO2S and a molecular weight of 233.37 g/mol. Its IUPAC name is S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate.

Molecular Properties

Compound NameS-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate
PubChem CID153493646
Molecular FormulaC11H21NO2S
Molecular Weight233.37 g/mol
Exact Mass233.14
IUPAC NameS-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate
SMILES[3H]CC(C)(C)SC(=O)CCN1CCOCC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)15-10(13)4-5-12-6-8-14-9-7-12/h4-9H2,1-3H3/i1T
InChIKeyUISIYPGMSSQVJP-CNRUNOGKSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate?
The IUPAC name of S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate (CID 153493646) is S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate.
What is the SMILES notation for S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate?
The canonical SMILES for S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate is [3H]CC(C)(C)SC(=O)CCN1CCOCC1.
What is the InChIKey of S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate?
The InChIKey is UISIYPGMSSQVJP-CNRUNOGKSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,3)15-10(13)4-5-12-6-8-14-9-7-12/h4-9H2,1-3H3/i1T.
What are the key properties of S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate?
S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate has a molecular weight of 233.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate is sourced from PubChem (CID 153493646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).