2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate

C15H24O3S — CID 10708210

IUPAC2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C15H24O3S/c1-5-13(16)18-8-9-19-14(17)10-12-7-6-11(2)15(12,3)4/h6,12H,5,7-10H2,1-4H3/t12-/m0/s1
InChIKeyVDXQTDHILUORCS-LBPRGKRZSA-N
MW284.42 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate

2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate (PubChem CID 10708210) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate.

Molecular Properties

Compound Name2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate
PubChem CID10708210
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C15H24O3S/c1-5-13(16)18-8-9-19-14(17)10-12-7-6-11(2)15(12,3)4/h6,12H,5,7-10H2,1-4H3/t12-/m0/s1
InChIKeyVDXQTDHILUORCS-LBPRGKRZSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.58
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate?
The IUPAC name of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate (CID 10708210) is 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate.
What is the SMILES notation for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate?
The canonical SMILES for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate is CCC(=O)OCCSC(=O)C[C@@H]1CC=C(C)C1(C)C.
What is the InChIKey of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate?
The InChIKey is VDXQTDHILUORCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24O3S/c1-5-13(16)18-8-9-19-14(17)10-12-7-6-11(2)15(12,3)4/h6,12H,5,7-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate?
2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate has a molecular weight of 284.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl propanoate is sourced from PubChem (CID 10708210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).