N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline

C27H25NS — CID 102472585

IUPACN-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline
SMILESc1ccc(CS[C@H](c2ccccc2)[C@H](Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H25NS/c1-5-13-22(14-6-1)21-29-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)28-25-19-11-4-12-20-25/h1-20,26-28H,21H2/t26-,27-/m1/s1
InChIKeyYWNYAERTTMGHSE-KAYWLYCHSA-N
MW395.57 g/mol
LogP7.51
Rot. Bonds8

About N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline

N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline (PubChem CID 102472585) has the molecular formula C27H25NS and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline.

Molecular Properties

Compound NameN-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline
PubChem CID102472585
Molecular FormulaC27H25NS
Molecular Weight395.57 g/mol
Exact Mass395.17
IUPAC NameN-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline
SMILESc1ccc(CS[C@H](c2ccccc2)[C@H](Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H25NS/c1-5-13-22(14-6-1)21-29-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)28-25-19-11-4-12-20-25/h1-20,26-28H,21H2/t26-,27-/m1/s1
InChIKeyYWNYAERTTMGHSE-KAYWLYCHSA-N
XLogP7.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline
CID 102472586
(1-benzylsulfanyl-2-methylpropyl)benzene
CID 13107886
1-benzylsulfanyl-N,N-dimethyl-1-phenylbutan-2-amine
CID 132598952
3-anilino-2-benzyl-3-phenylpropanenitrile
CID 602695
(1S,2S)-2-anilino-1,2-diphenylethanol
CID 1236280
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
1,4-bis(2-benzylsulfanyl-2-phenylethyl)benzene
CID 19795291
2-[2-(methylamino)-1,2-diphenylethyl]sulfanylethanol
CID 64614405
1,2-bis(4-fluorophenyl)-N,N'-diphenylethane-1,2-diamine
CID 11327045
N,N'-bis(4-methylsulfanylphenyl)-1,2-diphenylethane-1,2-diamine
CID 15533676

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline?
The IUPAC name of N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline (CID 102472585) is N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline.
What is the SMILES notation for N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline?
The canonical SMILES for N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline is c1ccc(CS[C@H](c2ccccc2)[C@H](Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline?
The InChIKey is YWNYAERTTMGHSE-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H25NS/c1-5-13-22(14-6-1)21-29-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)28-25-19-11-4-12-20-25/h1-20,26-28H,21H2/t26-,27-/m1/s1.
What are the key properties of N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline?
N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline has a molecular weight of 395.57 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline is sourced from PubChem (CID 102472585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).