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'}

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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).