2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole

C9H9NOS2 — CID 94044690

IUPAC2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole
SMILESCc1nc2cc([S@](C)=O)ccc2s1
InChIInChI=1S/C9H9NOS2/c1-6-10-8-5-7(13(2)11)3-4-9(8)12-6/h3-5H,1-2H3/t13-/m0/s1
InChIKeyHSITZLZYYCYZDX-ZDUSSCGKSA-N
MW211.31 g/mol
LogP2.34
Rot. Bonds1

About 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole

2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole (PubChem CID 94044690) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole
PubChem CID94044690
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole
SMILESCc1nc2cc([S@](C)=O)ccc2s1
InChIInChI=1S/C9H9NOS2/c1-6-10-8-5-7(13(2)11)3-4-9(8)12-6/h3-5H,1-2H3/t13-/m0/s1
InChIKeyHSITZLZYYCYZDX-ZDUSSCGKSA-N
XLogP2.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433
2-methyl-1,3-benzothiazole-5-carbonyl chloride
CID 45077000
sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole
CID 58683337
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
2-methyl-5-methylsulfanyl-1,3-benzothiazole
CID 10954473
2-(2-methyl-1,3-benzothiazol-5-yl)guanidine
CID 18697929
5-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 2315866
ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
hydroxy-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-sulfanylidene-λ4-sulfane
CID 58683338
5-[(E)-2-cyclopropylethenyl]-2-methyl-1,3-benzothiazole
CID 102481837
5-(3,5-dichlorophenyl)-2-methyl-1,3-benzothiazole
CID 143753373

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole (CID 94044690) is 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole is Cc1nc2cc([S@](C)=O)ccc2s1.
What is the InChIKey of 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole?
The InChIKey is HSITZLZYYCYZDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-6-10-8-5-7(13(2)11)3-4-9(8)12-6/h3-5H,1-2H3/t13-/m0/s1.
What are the key properties of 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole?
2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole has a molecular weight of 211.31 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 94044690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).