2-(4-decanoylthiomorpholin-3-yl)acetic acid

C16H29NO3S — CID 66444636

IUPAC2-(4-decanoylthiomorpholin-3-yl)acetic acid
SMILESCCCCCCCCCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H29NO3S/c1-2-3-4-5-6-7-8-9-15(18)17-10-11-21-13-14(17)12-16(19)20/h14H,2-13H2,1H3,(H,19,20)
InChIKeyCECDZZXJHIOXPU-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.55
Rot. Bonds10

About 2-(4-decanoylthiomorpholin-3-yl)acetic acid

2-(4-decanoylthiomorpholin-3-yl)acetic acid (PubChem CID 66444636) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-(4-decanoylthiomorpholin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-decanoylthiomorpholin-3-yl)acetic acid
PubChem CID66444636
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name2-(4-decanoylthiomorpholin-3-yl)acetic acid
SMILESCCCCCCCCCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H29NO3S/c1-2-3-4-5-6-7-8-9-15(18)17-10-11-21-13-14(17)12-16(19)20/h14H,2-13H2,1H3,(H,19,20)
InChIKeyCECDZZXJHIOXPU-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-[2-(2-methoxyethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 66443894
2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444126
2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
CID 119210682
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-[3-(oxan-4-yloxy)propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520657
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[2-(2-methoxyethylamino)acetyl]thiomorpholin-3-yl]acetic acid
CID 79291484
2-[4-[2-(cyclopropylmethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210529
2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520746

Frequently Asked Questions

What is the IUPAC name of 2-(4-decanoylthiomorpholin-3-yl)acetic acid?
The IUPAC name of 2-(4-decanoylthiomorpholin-3-yl)acetic acid (CID 66444636) is 2-(4-decanoylthiomorpholin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-decanoylthiomorpholin-3-yl)acetic acid?
The canonical SMILES for 2-(4-decanoylthiomorpholin-3-yl)acetic acid is CCCCCCCCCC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-(4-decanoylthiomorpholin-3-yl)acetic acid?
The InChIKey is CECDZZXJHIOXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-2-3-4-5-6-7-8-9-15(18)17-10-11-21-13-14(17)12-16(19)20/h14H,2-13H2,1H3,(H,19,20).
What are the key properties of 2-(4-decanoylthiomorpholin-3-yl)acetic acid?
2-(4-decanoylthiomorpholin-3-yl)acetic acid has a molecular weight of 315.48 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decanoylthiomorpholin-3-yl)acetic acid is sourced from PubChem (CID 66444636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).