2-(1-fluorobutylsulfonyl)-1,3-benzothiazole

C11H12FNO2S2 — CID 44605360

IUPAC2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
SMILESCCCC(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C11H12FNO2S2/c1-2-5-10(12)17(14,15)11-13-8-6-3-4-7-9(8)16-11/h3-4,6-7,10H,2,5H2,1H3
InChIKeyASFUAHNSVXSBPC-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.17
Rot. Bonds4

About 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole

2-(1-fluorobutylsulfonyl)-1,3-benzothiazole (PubChem CID 44605360) has the molecular formula C11H12FNO2S2 and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
PubChem CID44605360
Molecular FormulaC11H12FNO2S2
Molecular Weight273.35 g/mol
Exact Mass273.03
IUPAC Name2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
SMILESCCCC(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C11H12FNO2S2/c1-2-5-10(12)17(14,15)11-13-8-6-3-4-7-9(8)16-11/h3-4,6-7,10H,2,5H2,1H3
InChIKeyASFUAHNSVXSBPC-UHFFFAOYSA-N
XLogP3.17
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
CID 44604971
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
CID 44604973
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
CID 44605180
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[fluoro-(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]sulfonyl-1,3-benzothiazole
CID 86242081
methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate
CID 46206080
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 122702435

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole?
The IUPAC name of 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole (CID 44605360) is 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole is CCCC(F)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole?
The InChIKey is ASFUAHNSVXSBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S2/c1-2-5-10(12)17(14,15)11-13-8-6-3-4-7-9(8)16-11/h3-4,6-7,10H,2,5H2,1H3.
What are the key properties of 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole?
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole has a molecular weight of 273.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorobutylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 44605360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).