tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate

C11H21NO2S — CID 174440995

IUPACtert-butyl 2,3-dimethylthiomorpholine-2-carboxylate
SMILESCC1NCCSC1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2S/c1-8-11(5,15-7-6-12-8)9(13)14-10(2,3)4/h8,12H,6-7H2,1-5H3
InChIKeyGOVKKRUIHVOEDY-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.81
Rot. Bonds1

About tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate

tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate (PubChem CID 174440995) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dimethylthiomorpholine-2-carboxylate
PubChem CID174440995
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nametert-butyl 2,3-dimethylthiomorpholine-2-carboxylate
SMILESCC1NCCSC1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2S/c1-8-11(5,15-7-6-12-8)9(13)14-10(2,3)4/h8,12H,6-7H2,1-5H3
InChIKeyGOVKKRUIHVOEDY-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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

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Related Compounds

tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 12985820
tert-butyl 2-methylthiolane-2-carboxylate
CID 81450869
2,2-dimethylthiomorpholine-3-carboxylic acid
CID 13127852
tert-butyl (4S)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 67403070
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
CID 124703584
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate
CID 151926495
2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate
CID 18648443
3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid
CID 54473125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate?
The IUPAC name of tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate (CID 174440995) is tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate?
The canonical SMILES for tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate is CC1NCCSC1(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate?
The InChIKey is GOVKKRUIHVOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8-11(5,15-7-6-12-8)9(13)14-10(2,3)4/h8,12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate?
tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate is sourced from PubChem (CID 174440995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).