2-(4-but-2-enylthiomorpholin-3-yl)acetic acid

C10H17NO2S — CID 77134262

IUPAC2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
SMILESCC=CCN1CCSCC1CC(=O)O
InChIInChI=1S/C10H17NO2S/c1-2-3-4-11-5-6-14-8-9(11)7-10(12)13/h2-3,9H,4-8H2,1H3,(H,12,13)
InChIKeyVTVOBQWDJZSFDS-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.45
Rot. Bonds4

About 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid

2-(4-but-2-enylthiomorpholin-3-yl)acetic acid (PubChem CID 77134262) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
PubChem CID77134262
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
SMILESCC=CCN1CCSCC1CC(=O)O
InChIInChI=1S/C10H17NO2S/c1-2-3-4-11-5-6-14-8-9(11)7-10(12)13/h2-3,9H,4-8H2,1H3,(H,12,13)
InChIKeyVTVOBQWDJZSFDS-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(E)-but-2-enyl]piperidin-2-yl]acetic acid
CID 61009719
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66445733
2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66444400
2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid
CID 66444935
2-[4-(3-fluoropropyl)thiomorpholin-3-yl]acetic acid
CID 81113762
2-[4-(2-cyclopropylethyl)thiomorpholin-3-yl]acetic acid
CID 66443767
2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
CID 66445342
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[4-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66445503
2-[4-[2-(2-acetylhydrazinyl)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443982

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid?
The IUPAC name of 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid (CID 77134262) is 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid?
The canonical SMILES for 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid is CC=CCN1CCSCC1CC(=O)O.
What is the InChIKey of 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid?
The InChIKey is VTVOBQWDJZSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-2-3-4-11-5-6-14-8-9(11)7-10(12)13/h2-3,9H,4-8H2,1H3,(H,12,13).
What are the key properties of 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid?
2-(4-but-2-enylthiomorpholin-3-yl)acetic acid has a molecular weight of 215.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-enylthiomorpholin-3-yl)acetic acid is sourced from PubChem (CID 77134262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).