1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate

C12H20O4S2 — CID 46194769

IUPAC1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(=O)OC(C)OC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H20O4S2/c1-9(13)15-10(2)16-12(14)6-4-3-5-11-7-8-17-18-11/h10-11H,3-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyLQIMZSBIPQUHHM-RRKGBCIJSA-N
MW292.42 g/mol
LogP3.15
Rot. Bonds7

About 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate

1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 46194769) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID46194769
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(=O)OC(C)OC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H20O4S2/c1-9(13)15-10(2)16-12(14)6-4-3-5-11-7-8-17-18-11/h10-11H,3-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyLQIMZSBIPQUHHM-RRKGBCIJSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate (CID 46194769) is 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate is CC(=O)OC(C)OC(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is LQIMZSBIPQUHHM-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-9(13)15-10(2)16-12(14)6-4-3-5-11-7-8-17-18-11/h10-11H,3-8H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 292.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 46194769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).