methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate

C13H17NO3S — CID 65170988

IUPACmethyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(c2ccc(C)cc2)N1
InChIInChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)11-7-18(16)8-12(14-11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3
InChIKeyRXVWARHMVJCTPU-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.93
Rot. Bonds2

About methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate

methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate (PubChem CID 65170988) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate
PubChem CID65170988
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(c2ccc(C)cc2)N1
InChIInChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)11-7-18(16)8-12(14-11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3
InChIKeyRXVWARHMVJCTPU-UHFFFAOYSA-N
XLogP0.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate (CID 65170988) is methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)CC(c2ccc(C)cc2)N1.
What is the InChIKey of methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The InChIKey is RXVWARHMVJCTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)11-7-18(16)8-12(14-11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65170988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).