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

C14H22O3S — CID 10563999

IUPAC[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate
SMILESCCC(=O)OCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C14H22O3S/c1-5-12(15)17-9-18-13(16)8-11-7-6-10(2)14(11,3)4/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1
InChIKeyUKSPHTMNDFDACL-NSHDSACASA-N
MW270.39 g/mol
LogP3.54
Rot. Bonds5

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

[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate (PubChem CID 10563999) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate.

Molecular Properties

Compound Name[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate
PubChem CID10563999
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate
SMILESCCC(=O)OCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C14H22O3S/c1-5-12(15)17-9-18-13(16)8-11-7-6-10(2)14(11,3)4/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1
InChIKeyUKSPHTMNDFDACL-NSHDSACASA-N
XLogP3.54
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 ≤ 53.54
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 propanoate 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
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
S-(2-methylpropyl) 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanethioate
CID 10705242

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate?
The IUPAC name of [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate (CID 10563999) is [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate.
What is the SMILES notation for [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate?
The canonical SMILES for [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate is CCC(=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 propanoate?
The InChIKey is UKSPHTMNDFDACL-NSHDSACASA-N. The full InChI is InChI=1S/C14H22O3S/c1-5-12(15)17-9-18-13(16)8-11-7-6-10(2)14(11,3)4/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1.
What are the key properties of [2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate?
[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylmethyl propanoate has a molecular weight of 270.39 g/mol, XLogP of 3.54, 5 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 propanoate is sourced from PubChem (CID 10563999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).