8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid

C10H9ClO2S — CID 82391144

IUPAC8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid
SMILESO=C(O)C1CCSc2c(Cl)cccc21
InChIInChI=1S/C10H9ClO2S/c11-8-3-1-2-6-7(10(12)13)4-5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13)
InChIKeyYFSQROXVHBXLNU-UHFFFAOYSA-N
MW228.70 g/mol
LogP3.00
Rot. Bonds1

About 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid

8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid (PubChem CID 82391144) has the molecular formula C10H9ClO2S and a molecular weight of 228.70 g/mol. Its IUPAC name is 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid
PubChem CID82391144
Molecular FormulaC10H9ClO2S
Molecular Weight228.70 g/mol
Exact Mass228.00
IUPAC Name8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid
SMILESO=C(O)C1CCSc2c(Cl)cccc21
InChIInChI=1S/C10H9ClO2S/c11-8-3-1-2-6-7(10(12)13)4-5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13)
InChIKeyYFSQROXVHBXLNU-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
CID 82386686
2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid
CID 14578876
7-chloro-2,3-dihydro-1-benzothiophen-3-ol
CID 13162405
2-(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)propan-1-amine
CID 83912697
8-chloro-N-(2-methylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115704783
9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43538862
9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde
CID 175047550
8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 170902958
9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
CID 82391818
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617
2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid
CID 82391493

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
The IUPAC name of 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid (CID 82391144) is 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid.
What is the SMILES notation for 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
The canonical SMILES for 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid is O=C(O)C1CCSc2c(Cl)cccc21.
What is the InChIKey of 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
The InChIKey is YFSQROXVHBXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2S/c11-8-3-1-2-6-7(10(12)13)4-5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13).
What are the key properties of 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid?
8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid has a molecular weight of 228.70 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid is sourced from PubChem (CID 82391144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).