butyl 2,2-dimethylthiomorpholine-3-carboxylate

C11H21NO2S — CID 150395197

IUPACbutyl 2,2-dimethylthiomorpholine-3-carboxylate
SMILESCCCCOC(=O)C1NCCSC1(C)C
InChIInChI=1S/C11H21NO2S/c1-4-5-7-14-10(13)9-11(2,3)15-8-6-12-9/h9,12H,4-8H2,1-3H3
InChIKeyHCONURDDIAAEEX-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.81
Rot. Bonds4

About butyl 2,2-dimethylthiomorpholine-3-carboxylate

butyl 2,2-dimethylthiomorpholine-3-carboxylate (PubChem CID 150395197) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is butyl 2,2-dimethylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2,2-dimethylthiomorpholine-3-carboxylate
PubChem CID150395197
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namebutyl 2,2-dimethylthiomorpholine-3-carboxylate
SMILESCCCCOC(=O)C1NCCSC1(C)C
InChIInChI=1S/C11H21NO2S/c1-4-5-7-14-10(13)9-11(2,3)15-8-6-12-9/h9,12H,4-8H2,1-3H3
InChIKeyHCONURDDIAAEEX-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl thiomorpholine-3-carboxylate
CID 13604869
dimethyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 15584509
Methyl thiomorpholine-3-carboxylate
CID 12858834
Ethyl thiomorpholine-3-carboxylate hydrochloride
CID 17433447
dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate
CID 15584510
Dimethylthiomorpholine-3,5-dicarboxylate
CID 15584507
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate hydrochloride
CID 146155229
(3R)-thiomorpholine-3-carboxylic acid methyl ester
CID 12858836
3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 6712000
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 18345630
fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 142839137
Fluoro 2,2-dimethylthiomorpholine-3-carboxylate
CID 142839139

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylthiomorpholine-3-carboxylate?
The IUPAC name of butyl 2,2-dimethylthiomorpholine-3-carboxylate (CID 150395197) is butyl 2,2-dimethylthiomorpholine-3-carboxylate.
What is the SMILES notation for butyl 2,2-dimethylthiomorpholine-3-carboxylate?
The canonical SMILES for butyl 2,2-dimethylthiomorpholine-3-carboxylate is CCCCOC(=O)C1NCCSC1(C)C.
What is the InChIKey of butyl 2,2-dimethylthiomorpholine-3-carboxylate?
The InChIKey is HCONURDDIAAEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-5-7-14-10(13)9-11(2,3)15-8-6-12-9/h9,12H,4-8H2,1-3H3.
What are the key properties of butyl 2,2-dimethylthiomorpholine-3-carboxylate?
butyl 2,2-dimethylthiomorpholine-3-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethylthiomorpholine-3-carboxylate is sourced from PubChem (CID 150395197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).