6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid

C12H13BrO2S — CID 91880678

IUPAC6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid
SMILESCC1(C)CCSc2cc(C(=O)O)c(Br)cc21
InChIInChI=1S/C12H13BrO2S/c1-12(2)3-4-16-10-5-7(11(14)15)9(13)6-8(10)12/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyBVTKKEUSPGUMAM-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.92
Rot. Bonds1

About 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid

6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid (PubChem CID 91880678) has the molecular formula C12H13BrO2S and a molecular weight of 301.21 g/mol. Its IUPAC name is 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid
PubChem CID91880678
Molecular FormulaC12H13BrO2S
Molecular Weight301.21 g/mol
Exact Mass299.98
IUPAC Name6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid
SMILESCC1(C)CCSc2cc(C(=O)O)c(Br)cc21
InChIInChI=1S/C12H13BrO2S/c1-12(2)3-4-16-10-5-7(11(14)15)9(13)6-8(10)12/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyBVTKKEUSPGUMAM-UHFFFAOYSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid?
The IUPAC name of 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid (CID 91880678) is 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid.
What is the SMILES notation for 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid?
The canonical SMILES for 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid is CC1(C)CCSc2cc(C(=O)O)c(Br)cc21.
What is the InChIKey of 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid?
The InChIKey is BVTKKEUSPGUMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c1-12(2)3-4-16-10-5-7(11(14)15)9(13)6-8(10)12/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid?
6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid has a molecular weight of 301.21 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid is sourced from PubChem (CID 91880678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).