4-bromo-4-ethyl-2,3-dihydrothiochromene

C11H13BrS — CID 172717703

IUPAC4-bromo-4-ethyl-2,3-dihydrothiochromene
SMILESCCC1(Br)CCSc2ccccc21
InChIInChI=1S/C11H13BrS/c1-2-11(12)7-8-13-10-6-4-3-5-9(10)11/h3-6H,2,7-8H2,1H3
InChIKeyGBZAWWTVWAQCTP-UHFFFAOYSA-N
MW257.20 g/mol
LogP4.18
Rot. Bonds1

About 4-bromo-4-ethyl-2,3-dihydrothiochromene

4-bromo-4-ethyl-2,3-dihydrothiochromene (PubChem CID 172717703) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 4-bromo-4-ethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name4-bromo-4-ethyl-2,3-dihydrothiochromene
PubChem CID172717703
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name4-bromo-4-ethyl-2,3-dihydrothiochromene
SMILESCCC1(Br)CCSc2ccccc21
InChIInChI=1S/C11H13BrS/c1-2-11(12)7-8-13-10-6-4-3-5-9(10)11/h3-6H,2,7-8H2,1H3
InChIKeyGBZAWWTVWAQCTP-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-ethyl-2,3-dihydrothiochromene?
The IUPAC name of 4-bromo-4-ethyl-2,3-dihydrothiochromene (CID 172717703) is 4-bromo-4-ethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 4-bromo-4-ethyl-2,3-dihydrothiochromene?
The canonical SMILES for 4-bromo-4-ethyl-2,3-dihydrothiochromene is CCC1(Br)CCSc2ccccc21.
What is the InChIKey of 4-bromo-4-ethyl-2,3-dihydrothiochromene?
The InChIKey is GBZAWWTVWAQCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c1-2-11(12)7-8-13-10-6-4-3-5-9(10)11/h3-6H,2,7-8H2,1H3.
What are the key properties of 4-bromo-4-ethyl-2,3-dihydrothiochromene?
4-bromo-4-ethyl-2,3-dihydrothiochromene has a molecular weight of 257.20 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-ethyl-2,3-dihydrothiochromene is sourced from PubChem (CID 172717703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).