[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate

C13H20O3S — CID 10801087

IUPAC[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate
SMILESCC(=O)OCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C13H20O3S/c1-9-5-6-11(13(9,3)4)7-12(15)17-8-16-10(2)14/h5,11H,6-8H2,1-4H3/t11-/m0/s1
InChIKeyIKKJVDKWPHHLQK-NSHDSACASA-N
MW256.37 g/mol
LogP3.15
Rot. Bonds4

About [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate

[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate (PubChem CID 10801087) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate.

Molecular Properties

Compound Name[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate
PubChem CID10801087
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate
SMILESCC(=O)OCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C13H20O3S/c1-9-5-6-11(13(9,3)4)7-12(15)17-8-16-10(2)14/h5,11H,6-8H2,1-4H3/t11-/m0/s1
InChIKeyIKKJVDKWPHHLQK-NSHDSACASA-N
XLogP3.15
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 ≤ 53.15
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'}

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

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Related Compounds

methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate
CID 134996213
Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
[2-(2,3,3-Trimethylcyclopenten-1-yl)acetyl]sulfanylmethyl acetate
CID 10491323
2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate
CID 10492300
S-ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
CID 10560518
S-propyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
CID 10561239
S-butyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
CID 10562057
[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate
CID 10563999
S-propan-2-yl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
CID 10585374
S-(2-methylpropyl) 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
CID 10586161
S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
CID 10632352
S-butyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
CID 10633816

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate?
The IUPAC name of [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate (CID 10801087) is [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate.
What is the SMILES notation for [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate?
The canonical SMILES for [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate is CC(=O)OCSC(=O)C[C@@H]1CC=C(C)C1(C)C.
What is the InChIKey of [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate?
The InChIKey is IKKJVDKWPHHLQK-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O3S/c1-9-5-6-11(13(9,3)4)7-12(15)17-8-16-10(2)14/h5,11H,6-8H2,1-4H3/t11-/m0/s1.
What are the key properties of [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate?
[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate has a molecular weight of 256.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl acetate is sourced from PubChem (CID 10801087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).