2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate

C12H20O2S — CID 118447610

IUPAC2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)CCC(=C(C)C)S1
InChIInChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5-8H2,1-4H3
InChIKeyLAZLXVIZBZRTGH-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.52
Rot. Bonds3

About 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate

2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate (PubChem CID 118447610) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate
PubChem CID118447610
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)CCC(=C(C)C)S1
InChIInChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5-8H2,1-4H3
InChIKeyLAZLXVIZBZRTGH-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate?
The IUPAC name of 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate (CID 118447610) is 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate is CC(=O)OCCC1(C)CCC(=C(C)C)S1.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate?
The InChIKey is LAZLXVIZBZRTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5-8H2,1-4H3.
What are the key properties of 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate?
2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate has a molecular weight of 228.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate is sourced from PubChem (CID 118447610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).