4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate

C21H28O3S2 — CID 171454428

IUPAC4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate
SMILESCCC(CCCOC(=O)C(C)(C)CC)Sc1cc(=O)sc2ccccc12
InChIInChI=1S/C21H28O3S2/c1-5-15(10-9-13-24-20(23)21(3,4)6-2)25-18-14-19(22)26-17-12-8-7-11-16(17)18/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3
InChIKeyIXTQJRIDLCOUJN-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.89
Rot. Bonds9

About 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate

4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate (PubChem CID 171454428) has the molecular formula C21H28O3S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate
PubChem CID171454428
Molecular FormulaC21H28O3S2
Molecular Weight392.59 g/mol
Exact Mass392.15
IUPAC Name4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate
SMILESCCC(CCCOC(=O)C(C)(C)CC)Sc1cc(=O)sc2ccccc12
InChIInChI=1S/C21H28O3S2/c1-5-15(10-9-13-24-20(23)21(3,4)6-2)25-18-14-19(22)26-17-12-8-7-11-16(17)18/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3
InChIKeyIXTQJRIDLCOUJN-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate
CID 164525175
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
4-undecylsulfanylthiochromen-2-one
CID 167114720
S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate
CID 171454438
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
CID 58556739
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl 2,2-dimethylbutanoate
CID 59779886

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate (CID 171454428) is 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate is CCC(CCCOC(=O)C(C)(C)CC)Sc1cc(=O)sc2ccccc12.
What is the InChIKey of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate?
The InChIKey is IXTQJRIDLCOUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S2/c1-5-15(10-9-13-24-20(23)21(3,4)6-2)25-18-14-19(22)26-17-12-8-7-11-16(17)18/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3.
What are the key properties of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate?
4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate has a molecular weight of 392.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 171454428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).