4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one

C15H20O4S — CID 157181329

IUPAC4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1Oc2ccccc2C(S(C)(=O)=O)[C@@H]1C
InChIInChI=1S/C15H20O4S/c1-10(16)8-9-13-11(2)15(20(3,17)18)12-6-4-5-7-14(12)19-13/h4-7,11,13,15H,8-9H2,1-3H3/t11-,13+,15?/m1/s1
InChIKeyMKCUHKXPSTTYRM-JZHZUCMVSA-N
MW296.39 g/mol
LogP2.54
Rot. Bonds4

About 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one

4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one (PubChem CID 157181329) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one
PubChem CID157181329
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1Oc2ccccc2C(S(C)(=O)=O)[C@@H]1C
InChIInChI=1S/C15H20O4S/c1-10(16)8-9-13-11(2)15(20(3,17)18)12-6-4-5-7-14(12)19-13/h4-7,11,13,15H,8-9H2,1-3H3/t11-,13+,15?/m1/s1
InChIKeyMKCUHKXPSTTYRM-JZHZUCMVSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?
The IUPAC name of 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one (CID 157181329) is 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one.
What is the SMILES notation for 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?
The canonical SMILES for 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one is CC(=O)CC[C@@H]1Oc2ccccc2C(S(C)(=O)=O)[C@@H]1C.
What is the InChIKey of 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?
The InChIKey is MKCUHKXPSTTYRM-JZHZUCMVSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10(16)8-9-13-11(2)15(20(3,17)18)12-6-4-5-7-14(12)19-13/h4-7,11,13,15H,8-9H2,1-3H3/t11-,13+,15?/m1/s1.
What are the key properties of 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one?
4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one has a molecular weight of 296.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one is sourced from PubChem (CID 157181329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).