8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene

C12H12BrClS — CID 123552779

IUPAC8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene
SMILESClc1cc(Br)c2c(c1)C(C1CC1)CCS2
InChIInChI=1S/C12H12BrClS/c13-11-6-8(14)5-10-9(7-1-2-7)3-4-15-12(10)11/h5-7,9H,1-4H2
InChIKeyYFSBVKHRERVZMC-UHFFFAOYSA-N
MW303.65 g/mol
LogP5.09
Rot. Bonds1

About 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene

8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene (PubChem CID 123552779) has the molecular formula C12H12BrClS and a molecular weight of 303.65 g/mol. Its IUPAC name is 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene
PubChem CID123552779
Molecular FormulaC12H12BrClS
Molecular Weight303.65 g/mol
Exact Mass301.95
IUPAC Name8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene
SMILESClc1cc(Br)c2c(c1)C(C1CC1)CCS2
InChIInChI=1S/C12H12BrClS/c13-11-6-8(14)5-10-9(7-1-2-7)3-4-15-12(10)11/h5-7,9H,1-4H2
InChIKeyYFSBVKHRERVZMC-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.65
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene?
The IUPAC name of 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene (CID 123552779) is 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene is Clc1cc(Br)c2c(c1)C(C1CC1)CCS2.
What is the InChIKey of 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene?
The InChIKey is YFSBVKHRERVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClS/c13-11-6-8(14)5-10-9(7-1-2-7)3-4-15-12(10)11/h5-7,9H,1-4H2.
What are the key properties of 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene?
8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene has a molecular weight of 303.65 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 123552779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).