2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid

C13H19NO2S2 — CID 66445157

IUPAC2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCCc1ccc(CN2CCSCC2CC(=O)O)s1
InChIInChI=1S/C13H19NO2S2/c1-2-11-3-4-12(18-11)8-14-5-6-17-9-10(14)7-13(15)16/h3-4,10H,2,5-9H2,1H3,(H,15,16)
InChIKeyCYKFGFRWGAPFMK-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.70
Rot. Bonds5

About 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66445157) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66445157
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCCc1ccc(CN2CCSCC2CC(=O)O)s1
InChIInChI=1S/C13H19NO2S2/c1-2-11-3-4-12(18-11)8-14-5-6-17-9-10(14)7-13(15)16/h3-4,10H,2,5-9H2,1H3,(H,15,16)
InChIKeyCYKFGFRWGAPFMK-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(5-ethylthiophen-2-yl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66422373
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444765
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444195
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191
2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443021
2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid (CID 66445157) is 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid is CCc1ccc(CN2CCSCC2CC(=O)O)s1.
What is the InChIKey of 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is CYKFGFRWGAPFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-2-11-3-4-12(18-11)8-14-5-6-17-9-10(14)7-13(15)16/h3-4,10H,2,5-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 285.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).