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

C12H12ClNS2 — CID 16762346

IUPAC2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
SMILESClC1CCCC1Sc1nc2ccccc2s1
InChIInChI=1S/C12H12ClNS2/c13-8-4-3-7-10(8)15-12-14-9-5-1-2-6-11(9)16-12/h1-2,5-6,8,10H,3-4,7H2
InChIKeyBOQAXXHHDXHWCG-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.55
Rot. Bonds2

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

2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole (PubChem CID 16762346) has the molecular formula C12H12ClNS2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
PubChem CID16762346
Molecular FormulaC12H12ClNS2
Molecular Weight269.82 g/mol
Exact Mass269.01
IUPAC Name2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
SMILESClC1CCCC1Sc1nc2ccccc2s1
InChIInChI=1S/C12H12ClNS2/c13-8-4-3-7-10(8)15-12-14-9-5-1-2-6-11(9)16-12/h1-2,5-6,8,10H,3-4,7H2
InChIKeyBOQAXXHHDXHWCG-UHFFFAOYSA-N
XLogP4.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
CID 126847658
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
CID 118868834
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole
CID 100937569
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine
CID 98157282

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole (CID 16762346) is 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole is ClC1CCCC1Sc1nc2ccccc2s1.
What is the InChIKey of 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole?
The InChIKey is BOQAXXHHDXHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS2/c13-8-4-3-7-10(8)15-12-14-9-5-1-2-6-11(9)16-12/h1-2,5-6,8,10H,3-4,7H2.
What are the key properties of 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole?
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole has a molecular weight of 269.82 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 16762346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).