4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile

C20H20N2O2S2 — CID 42558413

IUPAC4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC[C@@H](O)[C@@H](O)CSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O2S2/c21-9-15-1-5-17(6-2-15)11-25-13-19(23)20(24)14-26-12-18-7-3-16(10-22)4-8-18/h1-8,19-20,23-24H,11-14H2/t19-,20+
InChIKeyIHGDHXMKNPQDTR-BGYRXZFFSA-N
MW384.53 g/mol
LogP3.32
Rot. Bonds9

About 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile

4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile (PubChem CID 42558413) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
PubChem CID42558413
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC[C@@H](O)[C@@H](O)CSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O2S2/c21-9-15-1-5-17(6-2-15)11-25-13-19(23)20(24)14-26-12-18-7-3-16(10-22)4-8-18/h1-8,19-20,23-24H,11-14H2/t19-,20+
InChIKeyIHGDHXMKNPQDTR-BGYRXZFFSA-N
XLogP3.32
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66230183
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
4-(2-hydroxypropyl)benzonitrile
CID 66671297
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380738
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
4-(3-hydroxybutyl)benzonitrile
CID 115110861

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile (CID 42558413) is 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSC[C@@H](O)[C@@H](O)CSCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile?
The InChIKey is IHGDHXMKNPQDTR-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c21-9-15-1-5-17(6-2-15)11-25-13-19(23)20(24)14-26-12-18-7-3-16(10-22)4-8-18/h1-8,19-20,23-24H,11-14H2/t19-,20+.
What are the key properties of 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile?
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile has a molecular weight of 384.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42558413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).