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

C13H17NO3S — CID 66420012

IUPAC2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO3S/c15-12-3-1-10(2-4-12)8-14-5-6-18-9-11(14)7-13(16)17/h1-4,11,15H,5-9H2,(H,16,17)
InChIKeyDXYXMNWALZZZQT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.78
Rot. Bonds4

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

2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66420012) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66420012
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO3S/c15-12-3-1-10(2-4-12)8-14-5-6-18-9-11(14)7-13(16)17/h1-4,11,15H,5-9H2,(H,16,17)
InChIKeyDXYXMNWALZZZQT-UHFFFAOYSA-N
XLogP1.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445157
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444765
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
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-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 66420012) is 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1ccc(O)cc1.
What is the InChIKey of 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DXYXMNWALZZZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-12-3-1-10(2-4-12)8-14-5-6-18-9-11(14)7-13(16)17/h1-4,11,15H,5-9H2,(H,16,17).
What are the key properties of 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 267.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).