N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide

C25H27NO2S3 — CID 139702118

IUPACN-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCSC/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO2S3/c1-31(27,28)26-18-21-29-19-11-20-30-25(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-17,20,26H,18-19,21H2,1H3/b20-11-
InChIKeyJNUWBYQPCIFBRH-JAIQZWGSSA-N
MW469.70 g/mol
LogP5.51
Rot. Bonds11

About N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide

N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide (PubChem CID 139702118) has the molecular formula C25H27NO2S3 and a molecular weight of 469.70 g/mol. Its IUPAC name is N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide
PubChem CID139702118
Molecular FormulaC25H27NO2S3
Molecular Weight469.70 g/mol
Exact Mass469.12
IUPAC NameN-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCSC/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO2S3/c1-31(27,28)26-18-21-29-19-11-20-30-25(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-17,20,26H,18-19,21H2,1H3/b20-11-
InChIKeyJNUWBYQPCIFBRH-JAIQZWGSSA-N
XLogP5.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide?
The IUPAC name of N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide (CID 139702118) is N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide is CS(=O)(=O)NCCSC/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide?
The InChIKey is JNUWBYQPCIFBRH-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H27NO2S3/c1-31(27,28)26-18-21-29-19-11-20-30-25(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-17,20,26H,18-19,21H2,1H3/b20-11-.
What are the key properties of N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide?
N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide has a molecular weight of 469.70 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-3-tritylsulfanylprop-2-enyl]sulfanylethyl]methanesulfonamide is sourced from PubChem (CID 139702118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).