2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate

C9H11NO2S2 — CID 169128433

IUPAC2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
SMILESCc1nc2ccc(S(C)=O)cc2s1.O
InChIInChI=1S/C9H9NOS2.H2O/c1-6-10-8-4-3-7(13(2)11)5-9(8)12-6;/h3-5H,1-2H3;1H2
InChIKeyCYIQSMPIQNVXIH-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.52
Rot. Bonds1

About 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate

2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate (PubChem CID 169128433) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate.

Molecular Properties

Compound Name2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
PubChem CID169128433
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
SMILESCc1nc2ccc(S(C)=O)cc2s1.O
InChIInChI=1S/C9H9NOS2.H2O/c1-6-10-8-4-3-7(13(2)11)5-9(8)12-6;/h3-5H,1-2H3;1H2
InChIKeyCYIQSMPIQNVXIH-UHFFFAOYSA-N
XLogP1.52
TPSA61.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate 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-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole
CID 94044690
2-methyl-6-(sulfinatoamino)-1,3-benzothiazole
CID 20746267
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15147661
2-chloro-1,3-benzothiazole-6-sulfinate
CID 118579972
2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
CID 145100847
5-acetyl-N-(2-methyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 18089639
6-(4-chlorophenoxy)-2-methyl-1,3-benzothiazole
CID 134093726
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
CID 116999846
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate?
The IUPAC name of 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate (CID 169128433) is 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate.
What is the SMILES notation for 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate?
The canonical SMILES for 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate is Cc1nc2ccc(S(C)=O)cc2s1.O.
What is the InChIKey of 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate?
The InChIKey is CYIQSMPIQNVXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2.H2O/c1-6-10-8-4-3-7(13(2)11)5-9(8)12-6;/h3-5H,1-2H3;1H2.
What are the key properties of 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate?
2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate has a molecular weight of 229.33 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate is sourced from PubChem (CID 169128433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).