3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride

C20H24ClNO3S — CID 66653953

IUPAC3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCc1ccc(Sc2ccc(C3CN(CCC(=O)O)CCO3)cc2)cc1.Cl
InChIInChI=1S/C20H23NO3S.ClH/c1-15-2-6-17(7-3-15)25-18-8-4-16(5-9-18)19-14-21(12-13-24-19)11-10-20(22)23;/h2-9,19H,10-14H2,1H3,(H,22,23);1H
InChIKeyWWRBTMAKQINZKD-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.42
Rot. Bonds6

About 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride

3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride (PubChem CID 66653953) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride
PubChem CID66653953
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCc1ccc(Sc2ccc(C3CN(CCC(=O)O)CCO3)cc2)cc1.Cl
InChIInChI=1S/C20H23NO3S.ClH/c1-15-2-6-17(7-3-15)25-18-8-4-16(5-9-18)19-14-21(12-13-24-19)11-10-20(22)23;/h2-9,19H,10-14H2,1H3,(H,22,23);1H
InChIKeyWWRBTMAKQINZKD-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
CID 124564163
3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
CID 56599119
3-[2-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032360
3-[2-[4-(2-methoxyphenoxy)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653995
3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
CID 56599118
3-[(2S)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564158
3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202
3-[(2R)-2-[4-(5-oxohexoxy)phenyl]morpholin-4-yl]propanoic acid
CID 124564116
3-[(2R)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564157
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride (CID 66653953) is 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride is Cc1ccc(Sc2ccc(C3CN(CCC(=O)O)CCO3)cc2)cc1.Cl.
What is the InChIKey of 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The InChIKey is WWRBTMAKQINZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S.ClH/c1-15-2-6-17(7-3-15)25-18-8-4-16(5-9-18)19-14-21(12-13-24-19)11-10-20(22)23;/h2-9,19H,10-14H2,1H3,(H,22,23);1H.
What are the key properties of 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride?
3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66653953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).