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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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).