2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole

C11H9F2NS2 — CID 118868834

IUPAC2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
SMILESFC1(F)CC(Sc2nc3ccccc3s2)C1
InChIInChI=1S/C11H9F2NS2/c12-11(13)5-7(6-11)15-10-14-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6H2
InChIKeyMDIGZWQFAZADFH-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.19
Rot. Bonds2

About 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole

2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole (PubChem CID 118868834) has the molecular formula C11H9F2NS2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
PubChem CID118868834
Molecular FormulaC11H9F2NS2
Molecular Weight257.33 g/mol
Exact Mass257.01
IUPAC Name2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
SMILESFC1(F)CC(Sc2nc3ccccc3s2)C1
InChIInChI=1S/C11H9F2NS2/c12-11(13)5-7(6-11)15-10-14-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6H2
InChIKeyMDIGZWQFAZADFH-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
CID 126847658
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635939
3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3520957
(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine
CID 98157282
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole (CID 118868834) is 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole is FC1(F)CC(Sc2nc3ccccc3s2)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole?
The InChIKey is MDIGZWQFAZADFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NS2/c12-11(13)5-7(6-11)15-10-14-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6H2.
What are the key properties of 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole?
2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole has a molecular weight of 257.33 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 118868834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).