methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate

C9H15NO3S — CID 65171134

IUPACmethyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(C2CC2)N1
InChIInChI=1S/C9H15NO3S/c1-13-9(11)8-5-14(12)4-7(10-8)6-2-3-6/h6-8,10H,2-5H2,1H3
InChIKeyCCVVYAZVVVWSGC-UHFFFAOYSA-N
MW217.29 g/mol
LogP-0.34
Rot. Bonds2

About methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate

methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate (PubChem CID 65171134) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate
PubChem CID65171134
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namemethyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(C2CC2)N1
InChIInChI=1S/C9H15NO3S/c1-13-9(11)8-5-14(12)4-7(10-8)6-2-3-6/h6-8,10H,2-5H2,1H3
InChIKeyCCVVYAZVVVWSGC-UHFFFAOYSA-N
XLogP-0.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate (CID 65171134) is methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)CC(C2CC2)N1.
What is the InChIKey of methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate?
The InChIKey is CCVVYAZVVVWSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-13-9(11)8-5-14(12)4-7(10-8)6-2-3-6/h6-8,10H,2-5H2,1H3.
What are the key properties of methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate?
methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate has a molecular weight of 217.29 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65171134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).