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

C14H22O3S — CID 10492300

IUPAC2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C14H22O3S/c1-10-5-6-12(14(10,3)4)9-13(16)18-8-7-17-11(2)15/h5,12H,6-9H2,1-4H3/t12-/m0/s1
InChIKeyHFHLUWPPOJPHFG-LBPRGKRZSA-N
MW270.39 g/mol
LogP3.19
Rot. Bonds5

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

2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate (PubChem CID 10492300) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate
PubChem CID10492300
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C14H22O3S/c1-10-5-6-12(14(10,3)4)9-13(16)18-8-7-17-11(2)15/h5,12H,6-9H2,1-4H3/t12-/m0/s1
InChIKeyHFHLUWPPOJPHFG-LBPRGKRZSA-N
XLogP3.19
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 ≤ 53.19
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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Related Compounds

S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
CID 10632352
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
CID 54467735
ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate
CID 124768703
(E)-2-ethyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 87757907
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 57290420
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
CID 77391294
(4S)-1,5,5-trimethyl-4-(nitrosomethyl)cyclopentene
CID 163857064
(4R)-4-hydroxy-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pentan-2-one
CID 7057526
1,5,5-trimethyl-4-propylcyclopentene
CID 90979763
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
4-[(2,2,3-trimethylcyclopent-3-en-1-yl)methoxy]butan-2-ol
CID 118364177

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate?
The IUPAC name of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate (CID 10492300) is 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate?
The canonical SMILES for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate is CC(=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 acetate?
The InChIKey is HFHLUWPPOJPHFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22O3S/c1-10-5-6-12(14(10,3)4)9-13(16)18-8-7-17-11(2)15/h5,12H,6-9H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate?
2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate has a molecular weight of 270.39 g/mol, XLogP of 3.19, 5 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 acetate is sourced from PubChem (CID 10492300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).