(4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one

C13H15NOS2 — CID 101433700

IUPAC(4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one
SMILESCCSC1=N[C@@H](c2ccccc2)[C@@H](C)C(=O)S1
InChIInChI=1S/C13H15NOS2/c1-3-16-13-14-11(9(2)12(15)17-13)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-,11-/m1/s1
InChIKeyXLBWOERVGNTROX-MWLCHTKSSA-N
MW265.40 g/mol
LogP3.75
Rot. Bonds2

About (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one

(4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one (PubChem CID 101433700) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one.

Molecular Properties

Compound Name(4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one
PubChem CID101433700
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name(4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one
SMILESCCSC1=N[C@@H](c2ccccc2)[C@@H](C)C(=O)S1
InChIInChI=1S/C13H15NOS2/c1-3-16-13-14-11(9(2)12(15)17-13)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-,11-/m1/s1
InChIKeyXLBWOERVGNTROX-MWLCHTKSSA-N
XLogP3.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one?
The IUPAC name of (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one (CID 101433700) is (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one.
What is the SMILES notation for (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one?
The canonical SMILES for (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one is CCSC1=N[C@@H](c2ccccc2)[C@@H](C)C(=O)S1.
What is the InChIKey of (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one?
The InChIKey is XLBWOERVGNTROX-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-3-16-13-14-11(9(2)12(15)17-13)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one?
(4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one has a molecular weight of 265.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one is sourced from PubChem (CID 101433700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).