methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate

C11H22O2S — CID 174283458

IUPACmethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate
SMILESCOC(=O)CSC(C)(C)CC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-10(2,3)8-11(4,5)14-7-9(12)13-6/h7-8H2,1-6H3
InChIKeyTWSPEHNSEYDQHA-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.11
Rot. Bonds4

About methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate

methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate (PubChem CID 174283458) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate
PubChem CID174283458
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Namemethyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate
SMILESCOC(=O)CSC(C)(C)CC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-10(2,3)8-11(4,5)14-7-9(12)13-6/h7-8H2,1-6H3
InChIKeyTWSPEHNSEYDQHA-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate?
The IUPAC name of methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate (CID 174283458) is methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate?
The canonical SMILES for methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate is COC(=O)CSC(C)(C)CC(C)(C)C.
What is the InChIKey of methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate?
The InChIKey is TWSPEHNSEYDQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-10(2,3)8-11(4,5)14-7-9(12)13-6/h7-8H2,1-6H3.
What are the key properties of methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate?
methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate has a molecular weight of 218.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetate is sourced from PubChem (CID 174283458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).