2-(4-benzylthiomorpholin-3-yl)acetic acid

C13H17NO2S — CID 66442992

IUPAC2-(4-benzylthiomorpholin-3-yl)acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO2S/c15-13(16)8-12-10-17-7-6-14(12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyPFQSGDCKIHDVPF-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.08
Rot. Bonds4

About 2-(4-benzylthiomorpholin-3-yl)acetic acid

2-(4-benzylthiomorpholin-3-yl)acetic acid (PubChem CID 66442992) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(4-benzylthiomorpholin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzylthiomorpholin-3-yl)acetic acid
PubChem CID66442992
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(4-benzylthiomorpholin-3-yl)acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO2S/c15-13(16)8-12-10-17-7-6-14(12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyPFQSGDCKIHDVPF-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716
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-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443800
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylthiomorpholin-3-yl)acetic acid?
The IUPAC name of 2-(4-benzylthiomorpholin-3-yl)acetic acid (CID 66442992) is 2-(4-benzylthiomorpholin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-benzylthiomorpholin-3-yl)acetic acid?
The canonical SMILES for 2-(4-benzylthiomorpholin-3-yl)acetic acid is O=C(O)CC1CSCCN1Cc1ccccc1.
What is the InChIKey of 2-(4-benzylthiomorpholin-3-yl)acetic acid?
The InChIKey is PFQSGDCKIHDVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-13(16)8-12-10-17-7-6-14(12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16).
What are the key properties of 2-(4-benzylthiomorpholin-3-yl)acetic acid?
2-(4-benzylthiomorpholin-3-yl)acetic acid has a molecular weight of 251.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylthiomorpholin-3-yl)acetic acid is sourced from PubChem (CID 66442992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).