(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate

C16H20O3S — CID 59476672

IUPAC(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC(=O)c2ccccc2S1
InChIInChI=1S/C16H20O3S/c1-4-16(2,3)15(18)19-10-11-9-13(17)12-7-5-6-8-14(12)20-11/h5-8,11H,4,9-10H2,1-3H3
InChIKeyNFPSMKOIPUTHNT-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.71
Rot. Bonds4

About (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate

(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate (PubChem CID 59476672) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate
PubChem CID59476672
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC(=O)c2ccccc2S1
InChIInChI=1S/C16H20O3S/c1-4-16(2,3)15(18)19-10-11-9-13(17)12-7-5-6-8-14(12)20-11/h5-8,11H,4,9-10H2,1-3H3
InChIKeyNFPSMKOIPUTHNT-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate (CID 59476672) is (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CC(=O)c2ccccc2S1.
What is the InChIKey of (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is NFPSMKOIPUTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-4-16(2,3)15(18)19-10-11-9-13(17)12-7-5-6-8-14(12)20-11/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate?
(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 292.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59476672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).