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

C15H18N2O2S — CID 114484659

IUPAC2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(C#N)ccc1CN1CCSCC1CC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-11-6-12(8-16)2-3-13(11)9-17-4-5-20-10-14(17)7-15(18)19/h2-3,6,14H,4-5,7,9-10H2,1H3,(H,18,19)
InChIKeyLWAWZXMINAQQAG-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.26
Rot. Bonds4

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

2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 114484659) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID114484659
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(C#N)ccc1CN1CCSCC1CC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-11-6-12(8-16)2-3-13(11)9-17-4-5-20-10-14(17)7-15(18)19/h2-3,6,14H,4-5,7,9-10H2,1H3,(H,18,19)
InChIKeyLWAWZXMINAQQAG-UHFFFAOYSA-N
XLogP2.26
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
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-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 66443525
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
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-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 114484659) is 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid is Cc1cc(C#N)ccc1CN1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is LWAWZXMINAQQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-6-12(8-16)2-3-13(11)9-17-4-5-20-10-14(17)7-15(18)19/h2-3,6,14H,4-5,7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 290.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114484659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).