1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate

C11H20O4S2 — CID 166163792

IUPAC1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESO=C(CCCC[C@@H]1CCSS1)OC(CO)CO
InChIInChI=1S/C11H20O4S2/c12-7-9(8-13)15-11(14)4-2-1-3-10-5-6-16-17-10/h9-10,12-13H,1-8H2/t10-/m1/s1
InChIKeyCFKPNUDBNUQZHI-SNVBAGLBSA-N
MW280.41 g/mol
LogP1.60
Rot. Bonds8

About 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate

1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 166163792) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID166163792
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESO=C(CCCC[C@@H]1CCSS1)OC(CO)CO
InChIInChI=1S/C11H20O4S2/c12-7-9(8-13)15-11(14)4-2-1-3-10-5-6-16-17-10/h9-10,12-13H,1-8H2/t10-/m1/s1
InChIKeyCFKPNUDBNUQZHI-SNVBAGLBSA-N
XLogP1.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate (CID 166163792) is 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate is O=C(CCCC[C@@H]1CCSS1)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is CFKPNUDBNUQZHI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20O4S2/c12-7-9(8-13)15-11(14)4-2-1-3-10-5-6-16-17-10/h9-10,12-13H,1-8H2/t10-/m1/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate?
1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 280.41 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 166163792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).