6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid

C16H20O3S — CID 14997437

IUPAC6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid
SMILESCCCCCCc1ccc2c(c1)C(=O)CSC2C(=O)O
InChIInChI=1S/C16H20O3S/c1-2-3-4-5-6-11-7-8-12-13(9-11)14(17)10-20-15(12)16(18)19/h7-9,15H,2-6,10H2,1H3,(H,18,19)
InChIKeyPPKGIQQBSFHLTC-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.86
Rot. Bonds6

About 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid

6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid (PubChem CID 14997437) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid.

Molecular Properties

Compound Name6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid
PubChem CID14997437
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid
SMILESCCCCCCc1ccc2c(c1)C(=O)CSC2C(=O)O
InChIInChI=1S/C16H20O3S/c1-2-3-4-5-6-11-7-8-12-13(9-11)14(17)10-20-15(12)16(18)19/h7-9,15H,2-6,10H2,1H3,(H,18,19)
InChIKeyPPKGIQQBSFHLTC-UHFFFAOYSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid?
The IUPAC name of 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid (CID 14997437) is 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid.
What is the SMILES notation for 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid?
The canonical SMILES for 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid is CCCCCCc1ccc2c(c1)C(=O)CSC2C(=O)O.
What is the InChIKey of 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid?
The InChIKey is PPKGIQQBSFHLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-3-4-5-6-11-7-8-12-13(9-11)14(17)10-20-15(12)16(18)19/h7-9,15H,2-6,10H2,1H3,(H,18,19).
What are the key properties of 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid?
6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid is sourced from PubChem (CID 14997437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).