2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid

C11H18O2S2 — CID 134101653

IUPAC2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1(C)SC(C)C(C)S1
InChIInChI=1S/C11H18O2S2/c1-5-6-9(10(12)13)11(4)14-7(2)8(3)15-11/h5,7-9H,1,6H2,2-4H3,(H,12,13)
InChIKeyQCHRYSFMZDQDJS-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.24
Rot. Bonds4

About 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid

2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid (PubChem CID 134101653) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid
PubChem CID134101653
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1(C)SC(C)C(C)S1
InChIInChI=1S/C11H18O2S2/c1-5-6-9(10(12)13)11(4)14-7(2)8(3)15-11/h5,7-9H,1,6H2,2-4H3,(H,12,13)
InChIKeyQCHRYSFMZDQDJS-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid?
The IUPAC name of 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid (CID 134101653) is 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid?
The canonical SMILES for 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid is C=CCC(C(=O)O)C1(C)SC(C)C(C)S1.
What is the InChIKey of 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid?
The InChIKey is QCHRYSFMZDQDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-5-6-9(10(12)13)11(4)14-7(2)8(3)15-11/h5,7-9H,1,6H2,2-4H3,(H,12,13).
What are the key properties of 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid?
2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid has a molecular weight of 246.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid is sourced from PubChem (CID 134101653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).