2-(2-ethylthian-4-yl)acetate

C9H15O2S- — CID 18432781

IUPAC2-(2-ethylthian-4-yl)acetate
SMILESCCC1CC(CC(=O)[O-])CCS1
InChIInChI=1S/C9H16O2S/c1-2-8-5-7(3-4-12-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyRHACDOABYJNLLT-UHFFFAOYSA-M
MW187.28 g/mol
LogP1.05
Rot. Bonds3

About 2-(2-ethylthian-4-yl)acetate

2-(2-ethylthian-4-yl)acetate (PubChem CID 18432781) has the molecular formula C9H15O2S- and a molecular weight of 187.28 g/mol. Its IUPAC name is 2-(2-ethylthian-4-yl)acetate.

Molecular Properties

Compound Name2-(2-ethylthian-4-yl)acetate
PubChem CID18432781
Molecular FormulaC9H15O2S-
Molecular Weight187.28 g/mol
Exact Mass187.08
IUPAC Name2-(2-ethylthian-4-yl)acetate
SMILESCCC1CC(CC(=O)[O-])CCS1
InChIInChI=1S/C9H16O2S/c1-2-8-5-7(3-4-12-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyRHACDOABYJNLLT-UHFFFAOYSA-M
XLogP1.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxotetrahydro-2H-thiopyran-3-yl)propanoic acid
CID 21915695
Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
3-[(3R)-2-oxothian-3-yl]propanoic acid
CID 11435399
3-Fluoro-3-(thian-3-yl)propanoic acid
CID 105446127
2-Fluoro-3-(thian-3-yl)propanoic acid
CID 105446128
Methyl 2-fluoro-2-(thian-3-yl)acetate
CID 105446132
3-Fluoro-3-(thian-3-yl)butanoic acid
CID 105459099
2-Fluoro-2-methyl-3-(thian-3-yl)propanoic acid
CID 105459101
Methyl 2-fluoro-3-(thian-3-yl)propanoate
CID 105459103
Methyl 2-fluoro-3-(thian-4-yl)propanoate
CID 105459104
3,3-Difluoro-3-(thian-3-yl)propanoic acid
CID 105463998

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylthian-4-yl)acetate?
The IUPAC name of 2-(2-ethylthian-4-yl)acetate (CID 18432781) is 2-(2-ethylthian-4-yl)acetate.
What is the SMILES notation for 2-(2-ethylthian-4-yl)acetate?
The canonical SMILES for 2-(2-ethylthian-4-yl)acetate is CCC1CC(CC(=O)[O-])CCS1.
What is the InChIKey of 2-(2-ethylthian-4-yl)acetate?
The InChIKey is RHACDOABYJNLLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O2S/c1-2-8-5-7(3-4-12-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-(2-ethylthian-4-yl)acetate?
2-(2-ethylthian-4-yl)acetate has a molecular weight of 187.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylthian-4-yl)acetate is sourced from PubChem (CID 18432781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).