2-methyl-1,3-benzothiazole-6-sulfonyl fluoride

C8H6FNO2S2 — CID 150804150

IUPAC2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
SMILESCc1nc2ccc(S(=O)(=O)F)cc2s1
InChIInChI=1S/C8H6FNO2S2/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
InChIKeyKGMSYUNLZDVJNX-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.26
Rot. Bonds1

About 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride

2-methyl-1,3-benzothiazole-6-sulfonyl fluoride (PubChem CID 150804150) has the molecular formula C8H6FNO2S2 and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
PubChem CID150804150
Molecular FormulaC8H6FNO2S2
Molecular Weight231.27 g/mol
Exact Mass230.98
IUPAC Name2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
SMILESCc1nc2ccc(S(=O)(=O)F)cc2s1
InChIInChI=1S/C8H6FNO2S2/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
InChIKeyKGMSYUNLZDVJNX-UHFFFAOYSA-N
XLogP2.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
2-amino-1,3-benzothiazole-6-sulfonyl fluoride
CID 130156167
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
N-(3-methylbutyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889174
N-(2,5-dimethylphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889170
N-(3-chloro-4-methylphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889188
3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 154794697
(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 56913871
2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide
CID 155967365
2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433
N-benzyl-N-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6620438
N-(2-methyl-1,3-benzothiazol-6-yl)ethenesulfonamide
CID 143666508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride?
The IUPAC name of 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride (CID 150804150) is 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride.
What is the SMILES notation for 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride?
The canonical SMILES for 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride is Cc1nc2ccc(S(=O)(=O)F)cc2s1.
What is the InChIKey of 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride?
The InChIKey is KGMSYUNLZDVJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S2/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride?
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride has a molecular weight of 231.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole-6-sulfonyl fluoride is sourced from PubChem (CID 150804150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).