2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid

C15H20O4S — CID 54334023

IUPAC2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid
SMILESCC1C(CO)OC(Sc2ccccc2)C(C)C1C(=O)O
InChIInChI=1S/C15H20O4S/c1-9-12(8-16)19-15(10(2)13(9)14(17)18)20-11-6-4-3-5-7-11/h3-7,9-10,12-13,15-16H,8H2,1-2H3,(H,17,18)
InChIKeyTUELEDXHTICUKE-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.47
Rot. Bonds4

About 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid

2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid (PubChem CID 54334023) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid
PubChem CID54334023
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid
SMILESCC1C(CO)OC(Sc2ccccc2)C(C)C1C(=O)O
InChIInChI=1S/C15H20O4S/c1-9-12(8-16)19-15(10(2)13(9)14(17)18)20-11-6-4-3-5-7-11/h3-7,9-10,12-13,15-16H,8H2,1-2H3,(H,17,18)
InChIKeyTUELEDXHTICUKE-UHFFFAOYSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
(2S,3R,4R,6R)-4-Hydroxy-2,4-dimethyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 71660695
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
phenyl 2-O-acetyl-1-thio-beta-l-arabinopyranoside
CID 129744436
[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134837467
[(3R,6R)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134864435
pivaloyl(-2)[pivaloyl(-6)]Hex-SPh
CID 134864440

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid (CID 54334023) is 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid is CC1C(CO)OC(Sc2ccccc2)C(C)C1C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid?
The InChIKey is TUELEDXHTICUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-9-12(8-16)19-15(10(2)13(9)14(17)18)20-11-6-4-3-5-7-11/h3-7,9-10,12-13,15-16H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid?
2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid is sourced from PubChem (CID 54334023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).