5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]

C25H25NS — CID 67791382

IUPAC5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]
SMILESc1ccc(SCC2CCC3(N2)c2ccccc2CCc2ccccc23)cc1
InChIInChI=1S/C25H25NS/c1-2-10-22(11-3-1)27-18-21-16-17-25(26-21)23-12-6-4-8-19(23)14-15-20-9-5-7-13-24(20)25/h1-13,21,26H,14-18H2
InChIKeyPMCNDROWVZKJJM-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.57
Rot. Bonds3

About 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]

5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene] (PubChem CID 67791382) has the molecular formula C25H25NS and a molecular weight of 371.55 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene].

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]
PubChem CID67791382
Molecular FormulaC25H25NS
Molecular Weight371.55 g/mol
Exact Mass371.17
IUPAC Name5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]
SMILESc1ccc(SCC2CCC3(N2)c2ccccc2CCc2ccccc23)cc1
InChIInChI=1S/C25H25NS/c1-2-10-22(11-3-1)27-18-21-16-17-25(26-21)23-12-6-4-8-19(23)14-15-20-9-5-7-13-24(20)25/h1-13,21,26H,14-18H2
InChIKeyPMCNDROWVZKJJM-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]?
The IUPAC name of 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene] (CID 67791382) is 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene].
What is the SMILES notation for 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]?
The canonical SMILES for 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene] is c1ccc(SCC2CCC3(N2)c2ccccc2CCc2ccccc23)cc1.
What is the InChIKey of 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]?
The InChIKey is PMCNDROWVZKJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NS/c1-2-10-22(11-3-1)27-18-21-16-17-25(26-21)23-12-6-4-8-19(23)14-15-20-9-5-7-13-24(20)25/h1-13,21,26H,14-18H2.
What are the key properties of 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]?
5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene] has a molecular weight of 371.55 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)spiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene] is sourced from PubChem (CID 67791382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).