4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate

C25H34I2O3S2 — CID 164525175

IUPAC4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate
SMILESCCC(CCCOC(=O)C(C)(C)C(C)(I)CC(C)(C)I)Sc1cc(=O)sc2ccccc12
InChIInChI=1S/C25H34I2O3S2/c1-7-17(31-20-15-21(28)32-19-13-9-8-12-18(19)20)11-10-14-30-22(29)24(4,5)25(6,27)16-23(2,3)26/h8-9,12-13,15,17H,7,10-11,14,16H2,1-6H3
InChIKeyYDCROULNQLEIAM-UHFFFAOYSA-N
MW700.49 g/mol
LogP8.28
Rot. Bonds11

About 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate

4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate (PubChem CID 164525175) has the molecular formula C25H34I2O3S2 and a molecular weight of 700.49 g/mol. Its IUPAC name is 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate.

Molecular Properties

Compound Name4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate
PubChem CID164525175
Molecular FormulaC25H34I2O3S2
Molecular Weight700.49 g/mol
Exact Mass700.00
IUPAC Name4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate
SMILESCCC(CCCOC(=O)C(C)(C)C(C)(I)CC(C)(C)I)Sc1cc(=O)sc2ccccc12
InChIInChI=1S/C25H34I2O3S2/c1-7-17(31-20-15-21(28)32-19-13-9-8-12-18(19)20)11-10-14-30-22(29)24(4,5)25(6,27)16-23(2,3)26/h8-9,12-13,15,17H,7,10-11,14,16H2,1-6H3
InChIKeyYDCROULNQLEIAM-UHFFFAOYSA-N
XLogP8.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.49
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxothiochromen-4-yl)sulfanylhexyl 2,2-dimethylbutanoate
CID 171454428
4-undecylsulfanylthiochromen-2-one
CID 167114720
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
S-[6-(2-oxothiochromen-4-yl)sulfonylhexyl] 2,2-dimethylbutanethioate
CID 171454438
4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
CID 65266065
2-ethyl-5-phenoxypentanoic acid
CID 62936111
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
CID 175223027
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one
CID 154719213
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913335

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate?
The IUPAC name of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate (CID 164525175) is 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate.
What is the SMILES notation for 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate?
The canonical SMILES for 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate is CCC(CCCOC(=O)C(C)(C)C(C)(I)CC(C)(C)I)Sc1cc(=O)sc2ccccc12.
What is the InChIKey of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate?
The InChIKey is YDCROULNQLEIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34I2O3S2/c1-7-17(31-20-15-21(28)32-19-13-9-8-12-18(19)20)11-10-14-30-22(29)24(4,5)25(6,27)16-23(2,3)26/h8-9,12-13,15,17H,7,10-11,14,16H2,1-6H3.
What are the key properties of 4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate?
4-(2-oxothiochromen-4-yl)sulfanylhexyl 3,5-diiodo-2,2,3,5-tetramethylhexanoate has a molecular weight of 700.49 g/mol, XLogP of 8.28, 11 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 3,5-diiodo-2,2,3,5-tetramethylhexanoate is sourced from PubChem (CID 164525175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).