[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate

C14H22O2S2 — CID 11077012

IUPAC[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
SMILESC=CCCCC1(CC(=O)O[C@H](C)C=C)SCCS1
InChIInChI=1S/C14H22O2S2/c1-4-6-7-8-14(17-9-10-18-14)11-13(15)16-12(3)5-2/h4-5,12H,1-2,6-11H2,3H3/t12-/m1/s1
InChIKeyBMURDUPPALJANC-GFCCVEGCSA-N
MW286.46 g/mol
LogP4.03
Rot. Bonds8

About [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate

[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate (PubChem CID 11077012) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate.

Molecular Properties

Compound Name[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
PubChem CID11077012
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
SMILESC=CCCCC1(CC(=O)O[C@H](C)C=C)SCCS1
InChIInChI=1S/C14H22O2S2/c1-4-6-7-8-14(17-9-10-18-14)11-13(15)16-12(3)5-2/h4-5,12H,1-2,6-11H2,3H3/t12-/m1/s1
InChIKeyBMURDUPPALJANC-GFCCVEGCSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
The IUPAC name of [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate (CID 11077012) is [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate.
What is the SMILES notation for [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
The canonical SMILES for [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate is C=CCCCC1(CC(=O)O[C@H](C)C=C)SCCS1.
What is the InChIKey of [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
The InChIKey is BMURDUPPALJANC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22O2S2/c1-4-6-7-8-14(17-9-10-18-14)11-13(15)16-12(3)5-2/h4-5,12H,1-2,6-11H2,3H3/t12-/m1/s1.
What are the key properties of [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate has a molecular weight of 286.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate is sourced from PubChem (CID 11077012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).