6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid

C11H7ClO3S — CID 88751111

IUPAC6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid
SMILESCc1oc2ccc(Cl)cc2c(=O)c1C(=O)S
InChIInChI=1S/C11H7ClO3S/c1-5-9(11(14)16)10(13)7-4-6(12)2-3-8(7)15-5/h2-4H,1H3,(H,14,16)
InChIKeyTWOLQEKMRQFVRS-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.82
Rot. Bonds1

About 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid

6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid (PubChem CID 88751111) has the molecular formula C11H7ClO3S and a molecular weight of 254.69 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid.

Molecular Properties

Compound Name6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid
PubChem CID88751111
Molecular FormulaC11H7ClO3S
Molecular Weight254.69 g/mol
Exact Mass253.98
IUPAC Name6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid
SMILESCc1oc2ccc(Cl)cc2c(=O)c1C(=O)S
InChIInChI=1S/C11H7ClO3S/c1-5-9(11(14)16)10(13)7-4-6(12)2-3-8(7)15-5/h2-4H,1H3,(H,14,16)
InChIKeyTWOLQEKMRQFVRS-UHFFFAOYSA-N
XLogP2.82
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-phenyl-1-benzofuran-3-yl)ethanone
CID 21452748
dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
CID 10688963
7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 3780301
ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
2,3-dibenzoyl-7-chloroxanthen-9-one
CID 10646706
9-chloro-2-methylbenzo[c]chromen-6-one
CID 10490538
3,5-dichloro-1-benzofuran-2-carboxylic acid
CID 124505874
2-(2,4-dichlorophenyl)-3-hydroxy-6-methylchromen-4-one
CID 7729084
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747297

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid?
The IUPAC name of 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid (CID 88751111) is 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid.
What is the SMILES notation for 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid?
The canonical SMILES for 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid is Cc1oc2ccc(Cl)cc2c(=O)c1C(=O)S.
What is the InChIKey of 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid?
The InChIKey is TWOLQEKMRQFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO3S/c1-5-9(11(14)16)10(13)7-4-6(12)2-3-8(7)15-5/h2-4H,1H3,(H,14,16).
What are the key properties of 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid?
6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid has a molecular weight of 254.69 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid is sourced from PubChem (CID 88751111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).