benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate

C12H16O4S — CID 11482262

IUPACbenzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate
SMILESO=C(CSC[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C12H16O4S/c13-6-11(14)8-17-9-12(15)16-7-10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2/t11-/m1/s1
InChIKeyVFONFPRIZJEDQO-LLVKDONJSA-N
MW256.32 g/mol
LogP0.82
Rot. Bonds7

About benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate

benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate (PubChem CID 11482262) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate
PubChem CID11482262
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namebenzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate
SMILESO=C(CSC[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C12H16O4S/c13-6-11(14)8-17-9-12(15)16-7-10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2/t11-/m1/s1
InChIKeyVFONFPRIZJEDQO-LLVKDONJSA-N
XLogP0.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
CID 54583811
5-Benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
CID 54688983
4-Hydroxy-5-phenethylsulfanyl-2-phenyl-2,3-dihydropyran-6-one
CID 54688984
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride
CID 127041225
Benzyl 2-octylsulfinylacetate
CID 479450
1,2-Ethanediol, 1-phenyl-, 1-acetate
CID 112060
Butyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 315100
benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate
CID 11283733
benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
CID 11369948
[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate
CID 122182401
[(Z,5S,6R)-5,6-dihydroxy-3-methyl-6-phenylhex-3-enyl] acetate
CID 156010249
Benzyl 2-benzylsulfanylpropanoate
CID 70602196

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate?
The IUPAC name of benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate (CID 11482262) is benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate?
The canonical SMILES for benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate is O=C(CSC[C@H](O)CO)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate?
The InChIKey is VFONFPRIZJEDQO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O4S/c13-6-11(14)8-17-9-12(15)16-7-10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2/t11-/m1/s1.
What are the key properties of benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate?
benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate has a molecular weight of 256.32 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate is sourced from PubChem (CID 11482262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).