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

C12H22O2S — CID 141469365

IUPACethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)CCC(C(C)C)S1
InChIInChI=1S/C12H22O2S/c1-5-14-11(13)8-12(4)7-6-10(15-12)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyWPDWRMLTZFAIRT-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.25
Rot. Bonds4

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

ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate (PubChem CID 141469365) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate
PubChem CID141469365
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Nameethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)CCC(C(C)C)S1
InChIInChI=1S/C12H22O2S/c1-5-14-11(13)8-12(4)7-6-10(15-12)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyWPDWRMLTZFAIRT-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(Thiolan-2-yl)ethyl]decanoic acid
CID 156022052
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
CID 129725740
Methyl 8-(4,4,5,5-tetrafluoro-3-octylthiolan-2-yl)octanoate
CID 297779
48ER97K3ZJ
CID 118437152
ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate
CID 163464617
Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
CID 11587171
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl 9-methyl-10,11-bis(methylthio)hexadecanoate
CID 129725724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate (CID 141469365) is ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate is CCOC(=O)CC1(C)CCC(C(C)C)S1.
What is the InChIKey of ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate?
The InChIKey is WPDWRMLTZFAIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-5-14-11(13)8-12(4)7-6-10(15-12)9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate?
ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate has a molecular weight of 230.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate is sourced from PubChem (CID 141469365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).