[(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate

C24H38NO3S+ — CID 7241464

IUPAC[(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate
SMILESCC(C)(C)c1ccc(CS[C@@H]2CCCC[C@H]2OC(=O)CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C24H37NO3S/c1-24(2,3)20-10-8-19(9-11-20)18-29-22-7-5-4-6-21(22)28-23(26)12-13-25-14-16-27-17-15-25/h8-11,21-22H,4-7,12-18H2,1-3H3/p+1/t21-,22-/m1/s1
InChIKeyMRDDPWUIISWEEG-FGZHOGPDSA-O
MW420.64 g/mol
LogP3.38
Rot. Bonds7

About [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate

[(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate (PubChem CID 7241464) has the molecular formula C24H38NO3S+ and a molecular weight of 420.64 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate
PubChem CID7241464
Molecular FormulaC24H38NO3S+
Molecular Weight420.64 g/mol
Exact Mass420.26
IUPAC Name[(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate
SMILESCC(C)(C)c1ccc(CS[C@@H]2CCCC[C@H]2OC(=O)CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C24H37NO3S/c1-24(2,3)20-10-8-19(9-11-20)18-29-22-7-5-4-6-21(22)28-23(26)12-13-25-14-16-27-17-15-25/h8-11,21-22H,4-7,12-18H2,1-3H3/p+1/t21-,22-/m1/s1
InChIKeyMRDDPWUIISWEEG-FGZHOGPDSA-O
XLogP3.38
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate?
The IUPAC name of [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate (CID 7241464) is [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate.
What is the SMILES notation for [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate?
The canonical SMILES for [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate is CC(C)(C)c1ccc(CS[C@@H]2CCCC[C@H]2OC(=O)CC[NH+]2CCOCC2)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate?
The InChIKey is MRDDPWUIISWEEG-FGZHOGPDSA-O. The full InChI is InChI=1S/C24H37NO3S/c1-24(2,3)20-10-8-19(9-11-20)18-29-22-7-5-4-6-21(22)28-23(26)12-13-25-14-16-27-17-15-25/h8-11,21-22H,4-7,12-18H2,1-3H3/p+1/t21-,22-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate?
[(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate has a molecular weight of 420.64 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(4-tert-butylphenyl)methylsulfanyl]cyclohexyl] 3-morpholin-4-ium-4-ylpropanoate is sourced from PubChem (CID 7241464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).