4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole

C8H6FNO2S2 — CID 67821973

IUPAC4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole
SMILESCC1=Nc2c(F)cccc2S1=S(=O)=O
InChIInChI=1S/C8H6FNO2S2/c1-5-10-8-6(9)3-2-4-7(8)13(5)14(11)12/h2-4H,1H3
InChIKeyIWNDJRNIBHGWKJ-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.66
Rot. Bonds

About 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole

4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole (PubChem CID 67821973) has the molecular formula C8H6FNO2S2 and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole
PubChem CID67821973
Molecular FormulaC8H6FNO2S2
Molecular Weight231.27 g/mol
Exact Mass230.98
IUPAC Name4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole
SMILESCC1=Nc2c(F)cccc2S1=S(=O)=O
InChIInChI=1S/C8H6FNO2S2/c1-5-10-8-6(9)3-2-4-7(8)13(5)14(11)12/h2-4H,1H3
InChIKeyIWNDJRNIBHGWKJ-UHFFFAOYSA-N
XLogP1.66
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole?
The IUPAC name of 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole (CID 67821973) is 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole?
The canonical SMILES for 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole is CC1=Nc2c(F)cccc2S1=S(=O)=O.
What is the InChIKey of 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole?
The InChIKey is IWNDJRNIBHGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S2/c1-5-10-8-6(9)3-2-4-7(8)13(5)14(11)12/h2-4H,1H3.
What are the key properties of 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole?
4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole has a molecular weight of 231.27 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-1-sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 67821973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).