methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate

C8H13NO3S — CID 1477501

IUPACmethyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC(C)(C)C(=O)N1
InChIInChI=1S/C8H13NO3S/c1-8(2)7(11)9-5(4-13-8)6(10)12-3/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1
InChIKeyWDOAZFWCCYKHLM-YFKPBYRVSA-N
MW203.26 g/mol
LogP0.17
Rot. Bonds1

About methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate

methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate (PubChem CID 1477501) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
PubChem CID1477501
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namemethyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC(C)(C)C(=O)N1
InChIInChI=1S/C8H13NO3S/c1-8(2)7(11)9-5(4-13-8)6(10)12-3/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1
InChIKeyWDOAZFWCCYKHLM-YFKPBYRVSA-N
XLogP0.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate
CID 14969976
[2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
CID 42935999
methyl (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 13448417
trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
CID 177497009
(3S)-N-[1-(hydroxymethyl)cyclohexyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125446392
trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate
CID 59963557
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125162951
N-[2-(4-fluorophenyl)sulfonylethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 74245198
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118766364
(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
CID 126442026
methyl 1-thia-4-azaspiro[4.4]nonane-3-carboxylate;hydrochloride
CID 75485453

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate (CID 1477501) is methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate is COC(=O)[C@@H]1CSC(C)(C)C(=O)N1.
What is the InChIKey of methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
The InChIKey is WDOAZFWCCYKHLM-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-8(2)7(11)9-5(4-13-8)6(10)12-3/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1.
What are the key properties of methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate has a molecular weight of 203.26 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 1477501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).