(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one

C25H31Cl2NO2S — CID 90341711

IUPAC(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
SMILESCC(C)C(CSC(C)(C)C)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl2NO2S/c1-16(2)21(15-31-25(3,4)5)28-22(29)14-30-24(18-7-6-8-20(27)13-18)23(28)17-9-11-19(26)12-10-17/h6-13,16,21,23-24H,14-15H2,1-5H3/t21?,23-,24-/m1/s1
InChIKeyMWSBREPNWWHUJC-MXNGKVSJSA-N
MW480.50 g/mol
LogP7.19
Rot. Bonds6

About (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one

(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one (PubChem CID 90341711) has the molecular formula C25H31Cl2NO2S and a molecular weight of 480.50 g/mol. Its IUPAC name is (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
PubChem CID90341711
Molecular FormulaC25H31Cl2NO2S
Molecular Weight480.50 g/mol
Exact Mass479.15
IUPAC Name(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
SMILESCC(C)C(CSC(C)(C)C)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl2NO2S/c1-16(2)21(15-31-25(3,4)5)28-22(29)14-30-24(18-7-6-8-20(27)13-18)23(28)17-9-11-19(26)12-10-17/h6-13,16,21,23-24H,14-15H2,1-5H3/t21?,23-,24-/m1/s1
InChIKeyMWSBREPNWWHUJC-MXNGKVSJSA-N
XLogP7.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
The IUPAC name of (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one (CID 90341711) is (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one.
What is the SMILES notation for (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
The canonical SMILES for (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one is CC(C)C(CSC(C)(C)C)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
The InChIKey is MWSBREPNWWHUJC-MXNGKVSJSA-N. The full InChI is InChI=1S/C25H31Cl2NO2S/c1-16(2)21(15-31-25(3,4)5)28-22(29)14-30-24(18-7-6-8-20(27)13-18)23(28)17-9-11-19(26)12-10-17/h6-13,16,21,23-24H,14-15H2,1-5H3/t21?,23-,24-/m1/s1.
What are the key properties of (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one has a molecular weight of 480.50 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one is sourced from PubChem (CID 90341711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).