2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene

C12H15BrS — CID 86757174

IUPAC2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene
SMILESCC1(C)CC(CBr)Sc2ccccc21
InChIInChI=1S/C12H15BrS/c1-12(2)7-9(8-13)14-11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3
InChIKeyCGMPKVCMAYZWQF-UHFFFAOYSA-N
MW271.22 g/mol
LogP4.22
Rot. Bonds1

About 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene

2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene (PubChem CID 86757174) has the molecular formula C12H15BrS and a molecular weight of 271.22 g/mol. Its IUPAC name is 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene
PubChem CID86757174
Molecular FormulaC12H15BrS
Molecular Weight271.22 g/mol
Exact Mass270.01
IUPAC Name2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene
SMILESCC1(C)CC(CBr)Sc2ccccc21
InChIInChI=1S/C12H15BrS/c1-12(2)7-9(8-13)14-11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3
InChIKeyCGMPKVCMAYZWQF-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
CID 165485156
2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid
CID 54255576
(2R,4R)-2-(4-bromophenyl)-4-methyl-2,3-dihydrothiochromen-4-ol
CID 177412083
2,3-dibromo-3-methyl-2H-1-benzothiophene
CID 163861029
3-bromo-3-methyl-2H-1-benzothiophene
CID 142211498
5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine
CID 19935502
2,4,4-triphenyl-2,3-dihydrothiochromene
CID 101125392
4-bromo-4-ethyl-2,3-dihydrothiochromene
CID 172717703
4-methyl-2,3-dihydrothiochromene-4-thiol
CID 142608887
(1S)-1-ethyl-3,3-dimethyl-1,2-dihydroindene
CID 149388783
(2R)-1,1,2,4,4-pentamethyl-2,3-dihydronaphthalene
CID 177097652
1-(2-bromo-1-methylcyclopropyl)-2-methylbenzene
CID 102395819

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene?
The IUPAC name of 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene (CID 86757174) is 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene?
The canonical SMILES for 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene is CC1(C)CC(CBr)Sc2ccccc21.
What is the InChIKey of 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene?
The InChIKey is CGMPKVCMAYZWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrS/c1-12(2)7-9(8-13)14-11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene?
2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene has a molecular weight of 271.22 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene is sourced from PubChem (CID 86757174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).