1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone

C15H20O3S — CID 20677805

IUPAC1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone
SMILESCC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C
InChIInChI=1S/C15H20O3S/c1-9-10(2)14(11(3)16)18-15(13(9)17)19-12-7-5-4-6-8-12/h4-10,13-15,17H,1-3H3
InChIKeyYFDZNIGRWNGTES-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.73
Rot. Bonds3

About 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone

1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone (PubChem CID 20677805) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone
PubChem CID20677805
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone
SMILESCC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C
InChIInChI=1S/C15H20O3S/c1-9-10(2)14(11(3)16)18-15(13(9)17)19-12-7-5-4-6-8-12/h4-10,13-15,17H,1-3H3
InChIKeyYFDZNIGRWNGTES-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-4-(4-phenylsulfanyloxan-4-yl)butan-2-one
CID 23238591
5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729294
1-(5-Hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677803
2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid
CID 54334023
2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 54429380
2-hydroxy-1-[(2S,3S,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 57271291
(3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol
CID 58536872
2,4,5-Trimethyl-6-phenylsulfanyloxan-3-ol
CID 58708353
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090
6-Ethyl-4,5-dimethyl-2-phenylsulfanyloxan-3-ol
CID 68205857
2-Ethyl-4,5-dimethyl-6-phenylsulfanyloxan-3-ol
CID 68205886
(2S,3R,4R,5R,6S)-4,5,6-trimethyl-2-phenylsulfanyloxan-3-ol
CID 68354846

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
The IUPAC name of 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone (CID 20677805) is 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone.
What is the SMILES notation for 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
The canonical SMILES for 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone is CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1C.
What is the InChIKey of 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
The InChIKey is YFDZNIGRWNGTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-9-10(2)14(11(3)16)18-15(13(9)17)19-12-7-5-4-6-8-12/h4-10,13-15,17H,1-3H3.
What are the key properties of 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone has a molecular weight of 280.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone is sourced from PubChem (CID 20677805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).