(1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione

C12H13NO3S — CID 40513083

IUPAC(1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione
SMILESCc1ccccc1N1C(=O)C[S@](=O)[C@H](C)C1=O
InChIInChI=1S/C12H13NO3S/c1-8-5-3-4-6-10(8)13-11(14)7-17(16)9(2)12(13)15/h3-6,9H,7H2,1-2H3/t9-,17+/m1/s1
InChIKeyLQJKVEQNMWKDTA-XLFHBGCDSA-N
MW251.31 g/mol
LogP1.01
Rot. Bonds1

About (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione

(1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione (PubChem CID 40513083) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione.

Molecular Properties

Compound Name(1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione
PubChem CID40513083
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione
SMILESCc1ccccc1N1C(=O)C[S@](=O)[C@H](C)C1=O
InChIInChI=1S/C12H13NO3S/c1-8-5-3-4-6-10(8)13-11(14)7-17(16)9(2)12(13)15/h3-6,9H,7H2,1-2H3/t9-,17+/m1/s1
InChIKeyLQJKVEQNMWKDTA-XLFHBGCDSA-N
XLogP1.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione?
The IUPAC name of (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione (CID 40513083) is (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione.
What is the SMILES notation for (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione?
The canonical SMILES for (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione is Cc1ccccc1N1C(=O)C[S@](=O)[C@H](C)C1=O.
What is the InChIKey of (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione?
The InChIKey is LQJKVEQNMWKDTA-XLFHBGCDSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8-5-3-4-6-10(8)13-11(14)7-17(16)9(2)12(13)15/h3-6,9H,7H2,1-2H3/t9-,17+/m1/s1.
What are the key properties of (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione?
(1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione has a molecular weight of 251.31 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-methyl-4-(2-methylphenyl)-1-oxo-1,4-thiazinane-3,5-dione is sourced from PubChem (CID 40513083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).