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

C13H20O3S — CID 10491323

IUPAC[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate
SMILESCC(=O)OCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C13H20O3S/c1-9-11(5-6-13(9,3)4)7-12(15)17-8-16-10(2)14/h5-8H2,1-4H3
InChIKeyHZHGBZVMILDPJK-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.29
Rot. Bonds4

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

[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate (PubChem CID 10491323) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate.

Molecular Properties

Compound Name[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate
PubChem CID10491323
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate
SMILESCC(=O)OCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C13H20O3S/c1-9-11(5-6-13(9,3)4)7-12(15)17-8-16-10(2)14/h5-8H2,1-4H3
InChIKeyHZHGBZVMILDPJK-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.29
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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Related Compounds

S-propan-2-yl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
CID 10489455
S-propyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
CID 10537257
[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate
CID 10563999
S-butan-2-yl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
CID 10681534
2-[2-(2,3,3-Trimethylcyclopenten-1-yl)acetyl]sulfanylethyl propanoate
CID 10708211
S-butyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
CID 10728777
S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
CID 10751055
2-[2-(2,3,3-Trimethylcyclopenten-1-yl)acetyl]sulfanylethyl acetate
CID 10754538
[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate
CID 10801087
[2-(2,3,3-Trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl propanoate
CID 10802009
ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 15778618
ethyl (1S,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 101995005

Frequently Asked Questions

What is the IUPAC name of [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate?
The IUPAC name of [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate (CID 10491323) is [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate.
What is the SMILES notation for [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate?
The canonical SMILES for [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate is CC(=O)OCSC(=O)CC1=C(C)C(C)(C)CC1.
What is the InChIKey of [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate?
The InChIKey is HZHGBZVMILDPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-9-11(5-6-13(9,3)4)7-12(15)17-8-16-10(2)14/h5-8H2,1-4H3.
What are the key properties of [2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate?
[2-(2,3,3-trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate has a molecular weight of 256.37 g/mol, XLogP of 3.29, 4 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 acetate is sourced from PubChem (CID 10491323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).