(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile

C22H20N2O2S2 — CID 131864133

IUPAC(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
SMILESCC(=O)C[C@@](C#N)(Sc1ccccc1)[C@](C#N)(CC(C)=O)Sc1ccccc1
InChIInChI=1S/C22H20N2O2S2/c1-17(25)13-21(15-23,27-19-9-5-3-6-10-19)22(16-24,14-18(2)26)28-20-11-7-4-8-12-20/h3-12H,13-14H2,1-2H3/t21-,22+
InChIKeyBEMQZJOYTIEZIG-SZPZYZBQSA-N
MW408.55 g/mol
LogP5.05
Rot. Bonds9

About (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile

(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile (PubChem CID 131864133) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile.

Molecular Properties

Compound Name(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
PubChem CID131864133
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
SMILESCC(=O)C[C@@](C#N)(Sc1ccccc1)[C@](C#N)(CC(C)=O)Sc1ccccc1
InChIInChI=1S/C22H20N2O2S2/c1-17(25)13-21(15-23,27-19-9-5-3-6-10-19)22(16-24,14-18(2)26)28-20-11-7-4-8-12-20/h3-12H,13-14H2,1-2H3/t21-,22+
InChIKeyBEMQZJOYTIEZIG-SZPZYZBQSA-N
XLogP5.05
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-phenylsulfanylpropanedinitrile
CID 86164995
2-methyl-2-phenylsulfanylpentan-3-one
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2-phenylsulfanyl-2-propylpentanenitrile
CID 65142233
2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
CID 102316796
2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile
CID 13441850
CID 91023965
CID 91023965
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid
CID 165045805
3-oxo-1,1-diphenylbutan-1-olate
CID 101443170
1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile
CID 23265905

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile?
The IUPAC name of (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile (CID 131864133) is (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile.
What is the SMILES notation for (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile?
The canonical SMILES for (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile is CC(=O)C[C@@](C#N)(Sc1ccccc1)[C@](C#N)(CC(C)=O)Sc1ccccc1.
What is the InChIKey of (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile?
The InChIKey is BEMQZJOYTIEZIG-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-17(25)13-21(15-23,27-19-9-5-3-6-10-19)22(16-24,14-18(2)26)28-20-11-7-4-8-12-20/h3-12H,13-14H2,1-2H3/t21-,22+.
What are the key properties of (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile?
(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile has a molecular weight of 408.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile is sourced from PubChem (CID 131864133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).