2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate

C15H24O3S — CID 10708211

IUPAC2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C15H24O3S/c1-5-13(16)18-8-9-19-14(17)10-12-6-7-15(3,4)11(12)2/h5-10H2,1-4H3
InChIKeyVEZVYFCRWDNTIW-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.73
Rot. Bonds6

About 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate

2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate (PubChem CID 10708211) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate.

Molecular Properties

Compound Name2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate
PubChem CID10708211
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C15H24O3S/c1-5-13(16)18-8-9-19-14(17)10-12-6-7-15(3,4)11(12)2/h5-10H2,1-4H3
InChIKeyVEZVYFCRWDNTIW-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate?
The IUPAC name of 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate (CID 10708211) is 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate.
What is the SMILES notation for 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate?
The canonical SMILES for 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate is CCC(=O)OCCSC(=O)CC1=C(C)C(C)(C)CC1.
What is the InChIKey of 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate?
The InChIKey is VEZVYFCRWDNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-5-13(16)18-8-9-19-14(17)10-12-6-7-15(3,4)11(12)2/h5-10H2,1-4H3.
What are the key properties of 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate?
2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate has a molecular weight of 284.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate is sourced from PubChem (CID 10708211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).