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

C14H22O3S — CID 10802009

IUPAC[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate
SMILESCCC(=O)OCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C14H22O3S/c1-5-12(15)17-9-18-13(16)8-11-6-7-14(3,4)10(11)2/h5-9H2,1-4H3
InChIKeyKCYJNJAGXHWIOT-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.68
Rot. Bonds5

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

[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate (PubChem CID 10802009) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate.

Molecular Properties

Compound Name[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate
PubChem CID10802009
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate
SMILESCCC(=O)OCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C14H22O3S/c1-5-12(15)17-9-18-13(16)8-11-6-7-14(3,4)10(11)2/h5-9H2,1-4H3
InChIKeyKCYJNJAGXHWIOT-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate?
The IUPAC name of [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate (CID 10802009) is [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate.
What is the SMILES notation for [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate?
The canonical SMILES for [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate is CCC(=O)OCSC(=O)CC1=C(C)C(C)(C)CC1.
What is the InChIKey of [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate?
The InChIKey is KCYJNJAGXHWIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-5-12(15)17-9-18-13(16)8-11-6-7-14(3,4)10(11)2/h5-9H2,1-4H3.
What are the key properties of [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate?
[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate has a molecular weight of 270.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate is sourced from PubChem (CID 10802009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).