2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid

C9H15NO3S2 — CID 66443082

IUPAC2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
SMILESCSCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C9H15NO3S2/c1-14-6-8(11)10-2-3-15-5-7(10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyMIXNBQRVIVVGAA-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.77
Rot. Bonds4

About 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443082) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
PubChem CID66443082
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC Name2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
SMILESCSCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C9H15NO3S2/c1-14-6-8(11)10-2-3-15-5-7(10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyMIXNBQRVIVVGAA-UHFFFAOYSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-[2-(2-methoxyethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 66443894
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210069
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 114237781
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-[2-(1-aminocyclohexyl)acetyl]thiomorpholin-3-yl]acetic acid
CID 66442999
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 66443310

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid (CID 66443082) is 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid is CSCC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is MIXNBQRVIVVGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-14-6-8(11)10-2-3-15-5-7(10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 249.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).