4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid

C10H9Cl2NO2S — CID 82626567

IUPAC4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid
SMILESNC1(C(=O)O)CCSc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C10H9Cl2NO2S/c11-5-1-2-6-7(8(5)12)10(13,9(14)15)3-4-16-6/h1-2H,3-4,13H2,(H,14,15)
InChIKeyIHQHMGOWLGNZTL-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.73
Rot. Bonds1

About 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid

4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid (PubChem CID 82626567) has the molecular formula C10H9Cl2NO2S and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid
PubChem CID82626567
Molecular FormulaC10H9Cl2NO2S
Molecular Weight278.16 g/mol
Exact Mass276.97
IUPAC Name4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid
SMILESNC1(C(=O)O)CCSc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C10H9Cl2NO2S/c11-5-1-2-6-7(8(5)12)10(13,9(14)15)3-4-16-6/h1-2H,3-4,13H2,(H,14,15)
InChIKeyIHQHMGOWLGNZTL-UHFFFAOYSA-N
XLogP2.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid?
The IUPAC name of 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid (CID 82626567) is 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid.
What is the SMILES notation for 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid?
The canonical SMILES for 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid is NC1(C(=O)O)CCSc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid?
The InChIKey is IHQHMGOWLGNZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2S/c11-5-1-2-6-7(8(5)12)10(13,9(14)15)3-4-16-6/h1-2H,3-4,13H2,(H,14,15).
What are the key properties of 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid?
4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid has a molecular weight of 278.16 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid is sourced from PubChem (CID 82626567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).