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

C10H15NO2S — CID 66445342

IUPAC2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
SMILESC#CCCN1CCSCC1CC(=O)O
InChIInChI=1S/C10H15NO2S/c1-2-3-4-11-5-6-14-8-9(11)7-10(12)13/h1,9H,3-8H2,(H,12,13)
InChIKeyGJHMRHSOHQAYEC-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.90
Rot. Bonds4

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

2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid (PubChem CID 66445342) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
PubChem CID66445342
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
SMILESC#CCCN1CCSCC1CC(=O)O
InChIInChI=1S/C10H15NO2S/c1-2-3-4-11-5-6-14-8-9(11)7-10(12)13/h1,9H,3-8H2,(H,12,13)
InChIKeyGJHMRHSOHQAYEC-UHFFFAOYSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-fluoropropyl)thiomorpholin-3-yl]acetic acid
CID 81113762
2-[4-(2-cyclopropylethyl)thiomorpholin-3-yl]acetic acid
CID 66443767
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360
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-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385
2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid
CID 66444787
2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
CID 77134262
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid?
The IUPAC name of 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid (CID 66445342) is 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid?
The canonical SMILES for 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid is C#CCCN1CCSCC1CC(=O)O.
What is the InChIKey of 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid?
The InChIKey is GJHMRHSOHQAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-2-3-4-11-5-6-14-8-9(11)7-10(12)13/h1,9H,3-8H2,(H,12,13).
What are the key properties of 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid?
2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid has a molecular weight of 213.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid is sourced from PubChem (CID 66445342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).