cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate

C13H22O2S — CID 78842086

IUPACcyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate
SMILESCC(C)(C)SCC(=O)OCC1CC=CCC1
InChIInChI=1S/C13H22O2S/c1-13(2,3)16-10-12(14)15-9-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3
InChIKeyADPVTZBWPNUXLO-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.42
Rot. Bonds4

About cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate

cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate (PubChem CID 78842086) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate
PubChem CID78842086
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Namecyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate
SMILESCC(C)(C)SCC(=O)OCC1CC=CCC1
InChIInChI=1S/C13H22O2S/c1-13(2,3)16-10-12(14)15-9-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3
InChIKeyADPVTZBWPNUXLO-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.42
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 cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate (CID 78842086) is cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate is CC(C)(C)SCC(=O)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate?
The InChIKey is ADPVTZBWPNUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-13(2,3)16-10-12(14)15-9-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3.
What are the key properties of cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate?
cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate has a molecular weight of 242.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 2-tert-butylsulfanylacetate is sourced from PubChem (CID 78842086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).