[(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate

C8H14O4S — CID 175668055

IUPAC[(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CS)COC(C)=O
InChIInChI=1S/C8H14O4S/c1-3-8(10)12-7(5-13)4-11-6(2)9/h7,13H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyBFEXDONEVSFAPH-SSDOTTSWSA-N
MW206.26 g/mol
LogP0.80
Rot. Bonds5

About [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate

[(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate (PubChem CID 175668055) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate
PubChem CID175668055
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name[(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CS)COC(C)=O
InChIInChI=1S/C8H14O4S/c1-3-8(10)12-7(5-13)4-11-6(2)9/h7,13H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyBFEXDONEVSFAPH-SSDOTTSWSA-N
XLogP0.80
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate?
The IUPAC name of [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate (CID 175668055) is [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate.
What is the SMILES notation for [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate?
The canonical SMILES for [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate is CCC(=O)O[C@@H](CS)COC(C)=O.
What is the InChIKey of [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate?
The InChIKey is BFEXDONEVSFAPH-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-8(10)12-7(5-13)4-11-6(2)9/h7,13H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate?
[(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate has a molecular weight of 206.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate is sourced from PubChem (CID 175668055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).