tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate

C14H24O2S — CID 10848701

IUPACtert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCS[C@H]1C(C)=C(C)C[C@]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2S/c1-9-8-14(6,11(17-7)10(9)2)12(15)16-13(3,4)5/h11H,8H2,1-7H3/t11-,14-/m0/s1
InChIKeyOQMATFFQVFYDSF-FZMZJTMJSA-N
MW256.41 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate

tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (PubChem CID 10848701) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
PubChem CID10848701
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Nametert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCS[C@H]1C(C)=C(C)C[C@]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2S/c1-9-8-14(6,11(17-7)10(9)2)12(15)16-13(3,4)5/h11H,8H2,1-7H3/t11-,14-/m0/s1
InChIKeyOQMATFFQVFYDSF-FZMZJTMJSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (CID 10848701) is tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is CS[C@H]1C(C)=C(C)C[C@]1(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The InChIKey is OQMATFFQVFYDSF-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H24O2S/c1-9-8-14(6,11(17-7)10(9)2)12(15)16-13(3,4)5/h11H,8H2,1-7H3/t11-,14-/m0/s1.
What are the key properties of tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate has a molecular weight of 256.41 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10848701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).