2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole

C12H12BrNS2 — CID 104631746

IUPAC2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole
SMILESBrC1CSCC1Cc1nc2ccccc2s1
InChIInChI=1S/C12H12BrNS2/c13-9-7-15-6-8(9)5-12-14-10-3-1-2-4-11(10)16-12/h1-4,8-9H,5-7H2
InChIKeyNULXOFOVVSMZGS-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.97
Rot. Bonds2

About 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole

2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole (PubChem CID 104631746) has the molecular formula C12H12BrNS2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole
PubChem CID104631746
Molecular FormulaC12H12BrNS2
Molecular Weight314.27 g/mol
Exact Mass312.96
IUPAC Name2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole
SMILESBrC1CSCC1Cc1nc2ccccc2s1
InChIInChI=1S/C12H12BrNS2/c13-9-7-15-6-8(9)5-12-14-10-3-1-2-4-11(10)16-12/h1-4,8-9H,5-7H2
InChIKeyNULXOFOVVSMZGS-UHFFFAOYSA-N
XLogP3.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.97
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

2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
CID 106471595
3-(1,3-benzothiazol-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79818705
2-(1,3-benzothiazol-2-ylmethyl)-N-propylcyclopentan-1-amine
CID 79818538
2-(2-adamantylmethyl)-1,3-benzothiazole
CID 158581770
1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine
CID 81025561
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-ethyl-1,3-benzothiazole
CID 123878265
[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine
CID 81011873
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N-methylcyclohexan-1-amine
CID 104631488
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-[2-(1,3-benzothiazol-2-yl)ethyl]thian-4-amine
CID 43394930
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole (CID 104631746) is 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole is BrC1CSCC1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole?
The InChIKey is NULXOFOVVSMZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS2/c13-9-7-15-6-8(9)5-12-14-10-3-1-2-4-11(10)16-12/h1-4,8-9H,5-7H2.
What are the key properties of 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole?
2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole has a molecular weight of 314.27 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 104631746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).