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

C13H14BrNOS — CID 106471595

IUPAC2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
SMILESBrC1CCOCC1Cc1nc2ccccc2s1
InChIInChI=1S/C13H14BrNOS/c14-10-5-6-16-8-9(10)7-13-15-11-3-1-2-4-12(11)17-13/h1-4,9-10H,5-8H2
InChIKeyKQJRAYUMMPDMBN-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.64
Rot. Bonds2

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

2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole (PubChem CID 106471595) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
PubChem CID106471595
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole
SMILESBrC1CCOCC1Cc1nc2ccccc2s1
InChIInChI=1S/C13H14BrNOS/c14-10-5-6-16-8-9(10)7-13-15-11-3-1-2-4-12(11)17-13/h1-4,9-10H,5-8H2
InChIKeyKQJRAYUMMPDMBN-UHFFFAOYSA-N
XLogP3.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.64
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-bromothiolan-3-yl)methyl]-1,3-benzothiazole
CID 104631746
3-(1,3-benzothiazol-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79818705
[2-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcyclohexyl]methanamine
CID 81011873
2-(2-adamantylmethyl)-1,3-benzothiazole
CID 158581770
1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine
CID 81025561
N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 47292416
3-(1,3-benzothiazol-2-yl)-N-[[(3S)-oxolan-3-yl]methyl]propanamide
CID 94171701
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-(1,3-benzothiazol-2-ylmethyl)-N-propylcyclopentan-1-amine
CID 79818538
1-(1,3-benzothiazol-2-yl)-3-(oxolan-3-yl)-N-propylpropan-2-amine
CID 103987549
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethanamine
CID 104755154
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole (CID 106471595) is 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole is BrC1CCOCC1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole?
The InChIKey is KQJRAYUMMPDMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-10-5-6-16-8-9(10)7-13-15-11-3-1-2-4-12(11)17-13/h1-4,9-10H,5-8H2.
What are the key properties of 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole?
2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole has a molecular weight of 312.23 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromooxan-3-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 106471595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).