S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate

C12H20OS — CID 142090017

IUPACS-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate
SMILESC=C(C)C1CCC(C)C(SC(C)=O)C1
InChIInChI=1S/C12H20OS/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
InChIKeySZDMGEMYMKFRDE-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.65
Rot. Bonds2

About S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate

S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate (PubChem CID 142090017) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate.

Molecular Properties

Compound NameS-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate
PubChem CID142090017
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC NameS-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate
SMILESC=C(C)C1CCC(C)C(SC(C)=O)C1
InChIInChI=1S/C12H20OS/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
InChIKeySZDMGEMYMKFRDE-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate?
The IUPAC name of S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate (CID 142090017) is S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate.
What is the SMILES notation for S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate?
The canonical SMILES for S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate is C=C(C)C1CCC(C)C(SC(C)=O)C1.
What is the InChIKey of S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate?
The InChIKey is SZDMGEMYMKFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3.
What are the key properties of S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate?
S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate has a molecular weight of 212.36 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate is sourced from PubChem (CID 142090017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).