2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid

C11H21NO3S — CID 66445509

IUPAC2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CCCCCO
InChIInChI=1S/C11H21NO3S/c13-6-3-1-2-4-12-5-7-16-9-10(12)8-11(14)15/h10,13H,1-9H2,(H,14,15)
InChIKeySPQFTBGNHJFPOG-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.04
Rot. Bonds7

About 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid

2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445509) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445509
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CCCCCO
InChIInChI=1S/C11H21NO3S/c13-6-3-1-2-4-12-5-7-16-9-10(12)8-11(14)15/h10,13H,1-9H2,(H,14,15)
InChIKeySPQFTBGNHJFPOG-UHFFFAOYSA-N
XLogP1.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid (CID 66445509) is 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1CCCCCO.
What is the InChIKey of 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is SPQFTBGNHJFPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-6-3-1-2-4-12-5-7-16-9-10(12)8-11(14)15/h10,13H,1-9H2,(H,14,15).
What are the key properties of 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid?
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 247.36 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).