8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one

C17H22O3S — CID 175416489

IUPAC8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one
SMILESCC[C@@H](C)c1cc(C)cc2c(=O)c(C)c(S(=O)CC)oc12
InChIInChI=1S/C17H22O3S/c1-6-11(4)13-8-10(3)9-14-15(18)12(5)17(20-16(13)14)21(19)7-2/h8-9,11H,6-7H2,1-5H3/t11-,21?/m1/s1
InChIKeyAEVDQZVJGPRCRW-ZIFPNCEFSA-N
MW306.43 g/mol
LogP4.05
Rot. Bonds4

About 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one

8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one (PubChem CID 175416489) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one
PubChem CID175416489
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one
SMILESCC[C@@H](C)c1cc(C)cc2c(=O)c(C)c(S(=O)CC)oc12
InChIInChI=1S/C17H22O3S/c1-6-11(4)13-8-10(3)9-14-15(18)12(5)17(20-16(13)14)21(19)7-2/h8-9,11H,6-7H2,1-5H3/t11-,21?/m1/s1
InChIKeyAEVDQZVJGPRCRW-ZIFPNCEFSA-N
XLogP4.05
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
CID 156876504
6-chloro-3-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876534
tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169269872
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 170671122
8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-pyrimidin-5-ylchromen-4-one
CID 169268963
8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one
CID 171611153
8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one
CID 176864813
8-(1-aminoethyl)-3,6-dimethyl-2-(2-methylpyrazol-3-yl)chromen-4-one
CID 174203302
2-ethylsulfanyl-3,6-dimethyl-8-[(1R)-1-[(2-methyl-3-pyridinyl)amino]ethyl]chromen-4-one
CID 169269289
8-(1-aminoethyl)-2-(5-fluoro-2-pyridinyl)-3,6-dimethylchromen-4-one
CID 174202660

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one?
The IUPAC name of 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one (CID 175416489) is 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one is CC[C@@H](C)c1cc(C)cc2c(=O)c(C)c(S(=O)CC)oc12.
What is the InChIKey of 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one?
The InChIKey is AEVDQZVJGPRCRW-ZIFPNCEFSA-N. The full InChI is InChI=1S/C17H22O3S/c1-6-11(4)13-8-10(3)9-14-15(18)12(5)17(20-16(13)14)21(19)7-2/h8-9,11H,6-7H2,1-5H3/t11-,21?/m1/s1.
What are the key properties of 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one?
8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one has a molecular weight of 306.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one is sourced from PubChem (CID 175416489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).