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

C13H23NO3S — CID 119210437

IUPAC2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)C(C)CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-9(2)10(3)6-12(15)14-4-5-18-8-11(14)7-13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyRKVITTFSEWQMFE-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.09
Rot. Bonds5

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

2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210437) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210437
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)C(C)CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-9(2)10(3)6-12(15)14-4-5-18-8-11(14)7-13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyRKVITTFSEWQMFE-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid
CID 66443592
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[cyclopropyl(2-methylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443197
2-[4-[2-(2-methoxyethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 66443894
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79469823
2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210376
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid (CID 119210437) is 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid is CC(C)C(C)CC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is RKVITTFSEWQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-9(2)10(3)6-12(15)14-4-5-18-8-11(14)7-13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 273.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).