(2-ethyl-2-methylsulfanylbutyl) acetate

C9H18O2S — CID 142287040

IUPAC(2-ethyl-2-methylsulfanylbutyl) acetate
SMILESCCC(CC)(COC(C)=O)SC
InChIInChI=1S/C9H18O2S/c1-5-9(6-2,12-4)7-11-8(3)10/h5-7H2,1-4H3
InChIKeyJKNLRRCPAQFAMI-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds5

About (2-ethyl-2-methylsulfanylbutyl) acetate

(2-ethyl-2-methylsulfanylbutyl) acetate (PubChem CID 142287040) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is (2-ethyl-2-methylsulfanylbutyl) acetate.

Molecular Properties

Compound Name(2-ethyl-2-methylsulfanylbutyl) acetate
PubChem CID142287040
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name(2-ethyl-2-methylsulfanylbutyl) acetate
SMILESCCC(CC)(COC(C)=O)SC
InChIInChI=1S/C9H18O2S/c1-5-9(6-2,12-4)7-11-8(3)10/h5-7H2,1-4H3
InChIKeyJKNLRRCPAQFAMI-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-ethyl-2-methylsulfanylbutyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-2-tellanylbutyl) acetate
CID 175046736
2,2-difluorobutyl acetate
CID 58275605
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584
2,2-dimethylpropyl acetate
CID 13552
(2-ethyl-2-hydroxypentyl) acetate
CID 88749584
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
(2-methyl-2-propylpentyl) acetate
CID 89417633
(2-carboxyoxy-2-methylpropyl) acetate
CID 151546232
[2-(acetyloxymethyl)-2-methyl-3-oxopentyl] acetate
CID 122525361
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
ethyl acetate;methylsulfanylethane
CID 90948635
ethane;2,2,2-trichloroethyl acetate
CID 143703909

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-methylsulfanylbutyl) acetate?
The IUPAC name of (2-ethyl-2-methylsulfanylbutyl) acetate (CID 142287040) is (2-ethyl-2-methylsulfanylbutyl) acetate.
What is the SMILES notation for (2-ethyl-2-methylsulfanylbutyl) acetate?
The canonical SMILES for (2-ethyl-2-methylsulfanylbutyl) acetate is CCC(CC)(COC(C)=O)SC.
What is the InChIKey of (2-ethyl-2-methylsulfanylbutyl) acetate?
The InChIKey is JKNLRRCPAQFAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-9(6-2,12-4)7-11-8(3)10/h5-7H2,1-4H3.
What are the key properties of (2-ethyl-2-methylsulfanylbutyl) acetate?
(2-ethyl-2-methylsulfanylbutyl) acetate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-methylsulfanylbutyl) acetate is sourced from PubChem (CID 142287040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).