1-benzyl-3-phenylsulfanylindole

C21H17NS — CID 91213212

IUPAC1-benzyl-3-phenylsulfanylindole
SMILESc1ccc(Cn2cc(Sc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H17NS/c1-3-9-17(10-4-1)15-22-16-21(19-13-7-8-14-20(19)22)23-18-11-5-2-6-12-18/h1-14,16H,15H2
InChIKeyJFFWNCNBEZEMSH-UHFFFAOYSA-N
MW315.44 g/mol
LogP5.84
Rot. Bonds4

About 1-benzyl-3-phenylsulfanylindole

1-benzyl-3-phenylsulfanylindole (PubChem CID 91213212) has the molecular formula C21H17NS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-benzyl-3-phenylsulfanylindole.

Molecular Properties

Compound Name1-benzyl-3-phenylsulfanylindole
PubChem CID91213212
Molecular FormulaC21H17NS
Molecular Weight315.44 g/mol
Exact Mass315.11
IUPAC Name1-benzyl-3-phenylsulfanylindole
SMILESc1ccc(Cn2cc(Sc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H17NS/c1-3-9-17(10-4-1)15-22-16-21(19-13-7-8-14-20(19)22)23-18-11-5-2-6-12-18/h1-14,16H,15H2
InChIKeyJFFWNCNBEZEMSH-UHFFFAOYSA-N
XLogP5.84
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenylsulfanylindole?
The IUPAC name of 1-benzyl-3-phenylsulfanylindole (CID 91213212) is 1-benzyl-3-phenylsulfanylindole.
What is the SMILES notation for 1-benzyl-3-phenylsulfanylindole?
The canonical SMILES for 1-benzyl-3-phenylsulfanylindole is c1ccc(Cn2cc(Sc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-phenylsulfanylindole?
The InChIKey is JFFWNCNBEZEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-3-9-17(10-4-1)15-22-16-21(19-13-7-8-14-20(19)22)23-18-11-5-2-6-12-18/h1-14,16H,15H2.
What are the key properties of 1-benzyl-3-phenylsulfanylindole?
1-benzyl-3-phenylsulfanylindole has a molecular weight of 315.44 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenylsulfanylindole is sourced from PubChem (CID 91213212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).