3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane

C12H13BrOS — CID 116876438

IUPAC3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane
SMILESBrC1(c2ccc3c(c2)CCCS3)COC1
InChIInChI=1S/C12H13BrOS/c13-12(7-14-8-12)10-3-4-11-9(6-10)2-1-5-15-11/h3-4,6H,1-2,5,7-8H2
InChIKeyQJHZNVMVNVAUJM-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.35
Rot. Bonds1

About 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane

3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane (PubChem CID 116876438) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane.

Molecular Properties

Compound Name3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane
PubChem CID116876438
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane
SMILESBrC1(c2ccc3c(c2)CCCS3)COC1
InChIInChI=1S/C12H13BrOS/c13-12(7-14-8-12)10-3-4-11-9(6-10)2-1-5-15-11/h3-4,6H,1-2,5,7-8H2
InChIKeyQJHZNVMVNVAUJM-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol
CID 116872505
1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid
CID 117443077
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842213
5-(3-bromooxetan-3-yl)-1-methyl-3H-indol-2-one
CID 116876380
2-(3,4-dihydro-2H-thiochromen-6-yl)-3-methyloxirane
CID 116863508
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
2,3,4,5-tetrahydro-1-benzothiepin-7-ol
CID 19261834
3,4-dihydro-2H-thiochromene
CID 66971118
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226
N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide
CID 166374424
[1-(3,4-dihydro-2H-thiochromen-6-ylmethyl)cyclopropyl]methanol
CID 116928916

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane?
The IUPAC name of 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane (CID 116876438) is 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane.
What is the SMILES notation for 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane?
The canonical SMILES for 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane is BrC1(c2ccc3c(c2)CCCS3)COC1.
What is the InChIKey of 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane?
The InChIKey is QJHZNVMVNVAUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c13-12(7-14-8-12)10-3-4-11-9(6-10)2-1-5-15-11/h3-4,6H,1-2,5,7-8H2.
What are the key properties of 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane?
3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane has a molecular weight of 285.21 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane is sourced from PubChem (CID 116876438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).