1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine

C39H39NO2S — CID 101049999

IUPAC1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(Sc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H39NO2S/c1-37(2)41-35(38(40(3)4,30-20-10-5-11-21-30)31-22-12-6-13-23-31)36(42-37)39(32-24-14-7-15-25-32,33-26-16-8-17-27-33)43-34-28-18-9-19-29-34/h5-29,35-36H,1-4H3/t35-,36-/m1/s1
InChIKeyCUKJJRSYSMOSQS-LQFQNGICSA-N
MW585.81 g/mol
LogP8.75
Rot. Bonds9

About 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine

1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine (PubChem CID 101049999) has the molecular formula C39H39NO2S and a molecular weight of 585.81 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine.

Molecular Properties

Compound Name1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine
PubChem CID101049999
Molecular FormulaC39H39NO2S
Molecular Weight585.81 g/mol
Exact Mass585.27
IUPAC Name1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(Sc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H39NO2S/c1-37(2)41-35(38(40(3)4,30-20-10-5-11-21-30)31-22-12-6-13-23-31)36(42-37)39(32-24-14-7-15-25-32,33-26-16-8-17-27-33)43-34-28-18-9-19-29-34/h5-29,35-36H,1-4H3/t35-,36-/m1/s1
InChIKeyCUKJJRSYSMOSQS-LQFQNGICSA-N
XLogP8.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
The IUPAC name of 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine (CID 101049999) is 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine.
What is the SMILES notation for 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
The canonical SMILES for 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine is CN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(Sc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
The InChIKey is CUKJJRSYSMOSQS-LQFQNGICSA-N. The full InChI is InChI=1S/C39H39NO2S/c1-37(2)41-35(38(40(3)4,30-20-10-5-11-21-30)31-22-12-6-13-23-31)36(42-37)39(32-24-14-7-15-25-32,33-26-16-8-17-27-33)43-34-28-18-9-19-29-34/h5-29,35-36H,1-4H3/t35-,36-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine has a molecular weight of 585.81 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[diphenyl(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine is sourced from PubChem (CID 101049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).