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

C7H13NO3S — CID 130834958

IUPAC2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid
SMILESO=C(O)CN1CCSCC1CO
InChIInChI=1S/C7H13NO3S/c9-4-6-5-12-2-1-8(6)3-7(10)11/h6,9H,1-5H2,(H,10,11)
InChIKeySEIGXWAKAWKWLT-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.52
Rot. Bonds3

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

2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid (PubChem CID 130834958) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid
PubChem CID130834958
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid
SMILESO=C(O)CN1CCSCC1CO
InChIInChI=1S/C7H13NO3S/c9-4-6-5-12-2-1-8(6)3-7(10)11/h6,9H,1-5H2,(H,10,11)
InChIKeySEIGXWAKAWKWLT-UHFFFAOYSA-N
XLogP-0.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid
CID 131008220
2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]acetic acid
CID 83817785
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
CID 134574205
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
2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443403
2-[3-(4-methylphenyl)thiomorpholin-4-yl]acetic acid
CID 119135595
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-sulfamoylthiomorpholin-3-yl)acetic acid
CID 114958951
2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid?
The IUPAC name of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid (CID 130834958) is 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid is O=C(O)CN1CCSCC1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid?
The InChIKey is SEIGXWAKAWKWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-4-6-5-12-2-1-8(6)3-7(10)11/h6,9H,1-5H2,(H,10,11).
What are the key properties of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid?
2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid has a molecular weight of 191.25 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid is sourced from PubChem (CID 130834958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).