2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid

C12H19NO2S — CID 112641498

IUPAC2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid
SMILESCCCCC(CC)(Cc1cncs1)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-3-5-6-12(4-2,11(14)15)7-10-8-13-9-16-10/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyXPJTVCFLNDSPPS-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.36
Rot. Bonds7

About 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid

2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid (PubChem CID 112641498) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid
PubChem CID112641498
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid
SMILESCCCCC(CC)(Cc1cncs1)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-3-5-6-12(4-2,11(14)15)7-10-8-13-9-16-10/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyXPJTVCFLNDSPPS-UHFFFAOYSA-N
XLogP3.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid
CID 63402781
2,2-diethylhexanoic acid;nickel
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2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
2-ethyl-2-(furan-2-ylmethyl)hexanoic acid
CID 62998124
2-ethyl-2-(1,3-thiazol-5-ylmethyl)propane-1,3-diol
CID 112645394
2-butyl-2-ethylnonanoic acid
CID 57042574
2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
CID 63402696
CID 89130473
CID 89130473
2,2-diethylnonadecanoic acid
CID 139750929

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid?
The IUPAC name of 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid (CID 112641498) is 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid.
What is the SMILES notation for 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid?
The canonical SMILES for 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid is CCCCC(CC)(Cc1cncs1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid?
The InChIKey is XPJTVCFLNDSPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-5-6-12(4-2,11(14)15)7-10-8-13-9-16-10/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid?
2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid has a molecular weight of 241.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid is sourced from PubChem (CID 112641498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).