2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid

C13H16ClNO3S — CID 113277191

IUPAC2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1c(O)cccc1Cl
InChIInChI=1S/C13H16ClNO3S/c14-11-2-1-3-12(16)10(11)7-15-4-5-19-8-9(15)6-13(17)18/h1-3,9,16H,4-8H2,(H,17,18)
InChIKeyNIUQVOPYJPVBJV-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 113277191) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID113277191
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1c(O)cccc1Cl
InChIInChI=1S/C13H16ClNO3S/c14-11-2-1-3-12(16)10(11)7-15-4-5-19-8-9(15)6-13(17)18/h1-3,9,16H,4-8H2,(H,17,18)
InChIKeyNIUQVOPYJPVBJV-UHFFFAOYSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443515
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443021
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445157
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 115882280
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 113277191) is 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1c(O)cccc1Cl.
What is the InChIKey of 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NIUQVOPYJPVBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-11-2-1-3-12(16)10(11)7-15-4-5-19-8-9(15)6-13(17)18/h1-3,9,16H,4-8H2,(H,17,18).
What are the key properties of 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 301.79 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 113277191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).