(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone

C13H17NO3S2 — CID 107036783

IUPAC(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C13H17NO3S2/c1-9-3-4-11(18)7-12(9)13(15)14-5-6-19(16,17)8-10(14)2/h3-4,7,10,18H,5-6,8H2,1-2H3
InChIKeyDYWMBLWCJXKTJQ-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.54
Rot. Bonds1

About (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone

(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone (PubChem CID 107036783) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone
PubChem CID107036783
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C13H17NO3S2/c1-9-3-4-11(18)7-12(9)13(15)14-5-6-19(16,17)8-10(14)2/h3-4,7,10,18H,5-6,8H2,1-2H3
InChIKeyDYWMBLWCJXKTJQ-UHFFFAOYSA-N
XLogP1.54
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2-chloro-5-hydroxyphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 106502246
(2,4-dibromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103882913
(2-hydrazinyl-5-methylphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886399
(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103522095
(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882272
(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71994586
(2-methyl-5-sulfanylphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 107036373
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
6-methyl-1-(2-methyl-5-sulfanylbenzoyl)piperidine-3-carboxamide
CID 107026180
(2-amino-3-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882245

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The IUPAC name of (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone (CID 107036783) is (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone.
What is the SMILES notation for (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The canonical SMILES for (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone is Cc1ccc(S)cc1C(=O)N1CCS(=O)(=O)CC1C.
What is the InChIKey of (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The InChIKey is DYWMBLWCJXKTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-9-3-4-11(18)7-12(9)13(15)14-5-6-19(16,17)8-10(14)2/h3-4,7,10,18H,5-6,8H2,1-2H3.
What are the key properties of (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone?
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone has a molecular weight of 299.42 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107036783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).