[(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate

C9H16O4S — CID 175668056

IUPAC[(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate
SMILESCCC(=O)OC[C@H](CS)OC(=O)CC
InChIInChI=1S/C9H16O4S/c1-3-8(10)12-5-7(6-14)13-9(11)4-2/h7,14H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyLHWKRYCGFVHKMK-SSDOTTSWSA-N
MW220.29 g/mol
LogP1.19
Rot. Bonds6

About [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate

[(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate (PubChem CID 175668056) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate.

Molecular Properties

Compound Name[(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate
PubChem CID175668056
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name[(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate
SMILESCCC(=O)OC[C@H](CS)OC(=O)CC
InChIInChI=1S/C9H16O4S/c1-3-8(10)12-5-7(6-14)13-9(11)4-2/h7,14H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyLHWKRYCGFVHKMK-SSDOTTSWSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.19
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)-2-propanoyloxy-3-sulfanylpropyl] propanoate?
The IUPAC name of [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate (CID 175668056) is [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate.
What is the SMILES notation for [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate?
The canonical SMILES for [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate is CCC(=O)OC[C@H](CS)OC(=O)CC.
What is the InChIKey of [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate?
The InChIKey is LHWKRYCGFVHKMK-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-8(10)12-5-7(6-14)13-9(11)4-2/h7,14H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate?
[(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate has a molecular weight of 220.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate is sourced from PubChem (CID 175668056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).