7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid

C10H9ClO3S — CID 177336558

IUPAC7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid
SMILESO=C(O)c1c(O)c(Cl)cc2c1CCCS2
InChIInChI=1S/C10H9ClO3S/c11-6-4-7-5(2-1-3-15-7)8(9(6)12)10(13)14/h4,12H,1-3H2,(H,13,14)
InChIKeyVVLFLDWYDUKOBG-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.78
Rot. Bonds1

About 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid

7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid (PubChem CID 177336558) has the molecular formula C10H9ClO3S and a molecular weight of 244.70 g/mol. Its IUPAC name is 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid
PubChem CID177336558
Molecular FormulaC10H9ClO3S
Molecular Weight244.70 g/mol
Exact Mass244.00
IUPAC Name7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid
SMILESO=C(O)c1c(O)c(Cl)cc2c1CCCS2
InChIInChI=1S/C10H9ClO3S/c11-6-4-7-5(2-1-3-15-7)8(9(6)12)10(13)14/h4,12H,1-3H2,(H,13,14)
InChIKeyVVLFLDWYDUKOBG-UHFFFAOYSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid?
The IUPAC name of 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid (CID 177336558) is 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid.
What is the SMILES notation for 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid?
The canonical SMILES for 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid is O=C(O)c1c(O)c(Cl)cc2c1CCCS2.
What is the InChIKey of 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid?
The InChIKey is VVLFLDWYDUKOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3S/c11-6-4-7-5(2-1-3-15-7)8(9(6)12)10(13)14/h4,12H,1-3H2,(H,13,14).
What are the key properties of 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid?
7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid has a molecular weight of 244.70 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-hydroxy-3,4-dihydro-2H-thiochromene-5-carboxylic acid is sourced from PubChem (CID 177336558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).