tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate

C15H25NO5S3 — CID 59759200

IUPACtert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate
SMILESCc1sc(SC(C)(C)C(=O)OC(C)(C)C)nc1CCOS(C)(=O)=O
InChIInChI=1S/C15H25NO5S3/c1-10-11(8-9-20-24(7,18)19)16-13(22-10)23-15(5,6)12(17)21-14(2,3)4/h8-9H2,1-7H3
InChIKeyXNDLEKDJDYVYQO-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate

tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate (PubChem CID 59759200) has the molecular formula C15H25NO5S3 and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate
PubChem CID59759200
Molecular FormulaC15H25NO5S3
Molecular Weight395.57 g/mol
Exact Mass395.09
IUPAC Nametert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate
SMILESCc1sc(SC(C)(C)C(=O)OC(C)(C)C)nc1CCOS(C)(=O)=O
InChIInChI=1S/C15H25NO5S3/c1-10-11(8-9-20-24(7,18)19)16-13(22-10)23-15(5,6)12(17)21-14(2,3)4/h8-9H2,1-7H3
InChIKeyXNDLEKDJDYVYQO-UHFFFAOYSA-N
XLogP3.18
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

ethyl 4-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazole-5-carboxylate
CID 59759363
tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
CID 59759218
tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate
CID 87270659
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate
CID 139896423
tert-butyl 2-[[4-(2-methylsulfonyloxyethyl)phenyl]methylamino]acetate
CID 87200033
tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate
CID 10041695
2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate
CID 118255821
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924
[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate
CID 59759011
2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 171571795
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate (CID 59759200) is tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate is Cc1sc(SC(C)(C)C(=O)OC(C)(C)C)nc1CCOS(C)(=O)=O.
What is the InChIKey of tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate?
The InChIKey is XNDLEKDJDYVYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S3/c1-10-11(8-9-20-24(7,18)19)16-13(22-10)23-15(5,6)12(17)21-14(2,3)4/h8-9H2,1-7H3.
What are the key properties of tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate?
tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate has a molecular weight of 395.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 59759200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).