(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine

C25H31NS4 — CID 66559654

IUPAC(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine
SMILESCN1[C@@H](CC2(c3ccccc3)SCCS2)CC[C@H]1CC1(c2ccccc2)SCCS1
InChIInChI=1S/C25H31NS4/c1-26-22(18-24(27-14-15-28-24)20-8-4-2-5-9-20)12-13-23(26)19-25(29-16-17-30-25)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3/t22-,23+
InChIKeyILANRQMWSSRBMY-ZRZAMGCNSA-N
MW473.80 g/mol
LogP6.90
Rot. Bonds6

About (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine

(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine (PubChem CID 66559654) has the molecular formula C25H31NS4 and a molecular weight of 473.80 g/mol. Its IUPAC name is (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine
PubChem CID66559654
Molecular FormulaC25H31NS4
Molecular Weight473.80 g/mol
Exact Mass473.13
IUPAC Name(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine
SMILESCN1[C@@H](CC2(c3ccccc3)SCCS2)CC[C@H]1CC1(c2ccccc2)SCCS1
InChIInChI=1S/C25H31NS4/c1-26-22(18-24(27-14-15-28-24)20-8-4-2-5-9-20)12-13-23(26)19-25(29-16-17-30-25)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3/t22-,23+
InChIKeyILANRQMWSSRBMY-ZRZAMGCNSA-N
XLogP6.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine?
The IUPAC name of (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine (CID 66559654) is (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine.
What is the SMILES notation for (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine?
The canonical SMILES for (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine is CN1[C@@H](CC2(c3ccccc3)SCCS2)CC[C@H]1CC1(c2ccccc2)SCCS1.
What is the InChIKey of (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine?
The InChIKey is ILANRQMWSSRBMY-ZRZAMGCNSA-N. The full InChI is InChI=1S/C25H31NS4/c1-26-22(18-24(27-14-15-28-24)20-8-4-2-5-9-20)12-13-23(26)19-25(29-16-17-30-25)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3/t22-,23+.
What are the key properties of (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine?
(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine has a molecular weight of 473.80 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine is sourced from PubChem (CID 66559654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).