2-(2-ethylthian-4-yl)acetic acid

C9H16O2S — CID 18432782

IUPAC2-(2-ethylthian-4-yl)acetic acid
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)
InChIKeyRHACDOABYJNLLT-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.38
Rot. Bonds3

About 2-(2-ethylthian-4-yl)acetic acid

2-(2-ethylthian-4-yl)acetic acid (PubChem CID 18432782) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(2-ethylthian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethylthian-4-yl)acetic acid
PubChem CID18432782
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(2-ethylthian-4-yl)acetic acid
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)
InChIKeyRHACDOABYJNLLT-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylthian-4-yl)acetic acid?
The IUPAC name of 2-(2-ethylthian-4-yl)acetic acid (CID 18432782) is 2-(2-ethylthian-4-yl)acetic acid.
What is the SMILES notation for 2-(2-ethylthian-4-yl)acetic acid?
The canonical SMILES for 2-(2-ethylthian-4-yl)acetic acid is CCC1CC(CC(=O)O)CCS1.
What is the InChIKey of 2-(2-ethylthian-4-yl)acetic acid?
The InChIKey is RHACDOABYJNLLT-UHFFFAOYSA-N. 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).
What are the key properties of 2-(2-ethylthian-4-yl)acetic acid?
2-(2-ethylthian-4-yl)acetic acid has a molecular weight of 188.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylthian-4-yl)acetic acid is sourced from PubChem (CID 18432782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).