methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate

C9H15NO3S — CID 14969976

IUPACmethyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate
SMILESCOC(=O)C1CCSC(C)(C)C(=O)N1
InChIInChI=1S/C9H15NO3S/c1-9(2)8(12)10-6(4-5-14-9)7(11)13-3/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyMYMNDDRHUMTMRK-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.56
Rot. Bonds1

About methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate

methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate (PubChem CID 14969976) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate
PubChem CID14969976
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namemethyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate
SMILESCOC(=O)C1CCSC(C)(C)C(=O)N1
InChIInChI=1S/C9H15NO3S/c1-9(2)8(12)10-6(4-5-14-9)7(11)13-3/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyMYMNDDRHUMTMRK-UHFFFAOYSA-N
XLogP0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate (CID 14969976) is methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate is COC(=O)C1CCSC(C)(C)C(=O)N1.
What is the InChIKey of methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate?
The InChIKey is MYMNDDRHUMTMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-9(2)8(12)10-6(4-5-14-9)7(11)13-3/h6H,4-5H2,1-3H3,(H,10,12).
What are the key properties of methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate?
methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate has a molecular weight of 217.29 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate is sourced from PubChem (CID 14969976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).