S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate

C21H28O4S3 — CID 171454438

IUPACS-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate
SMILESCCC(C)(C)C(=O)SCCCCCCS(=O)(=O)c1cc(=O)sc2ccccc12
InChIInChI=1S/C21H28O4S3/c1-4-21(2,3)20(23)26-13-9-5-6-10-14-28(24,25)18-15-19(22)27-17-12-8-7-11-16(17)18/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
InChIKeyCAXMDKOVWSHUOW-UHFFFAOYSA-N
MW440.65 g/mol
LogP5.29
Rot. Bonds10

About S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate

S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate (PubChem CID 171454438) has the molecular formula C21H28O4S3 and a molecular weight of 440.65 g/mol. Its IUPAC name is S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate
PubChem CID171454438
Molecular FormulaC21H28O4S3
Molecular Weight440.65 g/mol
Exact Mass440.11
IUPAC NameS-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate
SMILESCCC(C)(C)C(=O)SCCCCCCS(=O)(=O)c1cc(=O)sc2ccccc12
InChIInChI=1S/C21H28O4S3/c1-4-21(2,3)20(23)26-13-9-5-6-10-14-28(24,25)18-15-19(22)27-17-12-8-7-11-16(17)18/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
InChIKeyCAXMDKOVWSHUOW-UHFFFAOYSA-N
XLogP5.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate?
The IUPAC name of S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate (CID 171454438) is S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate.
What is the SMILES notation for S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate?
The canonical SMILES for S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate is CCC(C)(C)C(=O)SCCCCCCS(=O)(=O)c1cc(=O)sc2ccccc12.
What is the InChIKey of S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate?
The InChIKey is CAXMDKOVWSHUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S3/c1-4-21(2,3)20(23)26-13-9-5-6-10-14-28(24,25)18-15-19(22)27-17-12-8-7-11-16(17)18/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate?
S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate has a molecular weight of 440.65 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate is sourced from PubChem (CID 171454438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).