2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone

C18H19NOS — CID 2862609

IUPAC2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Sc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C18H19NOS/c20-18(19-13-7-8-14-19)17(15-9-3-1-4-10-15)21-16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2
InChIKeyXVUOYCPFFXAYAU-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.14
Rot. Bonds4

About 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone

2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 2862609) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID2862609
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Sc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C18H19NOS/c20-18(19-13-7-8-14-19)17(15-9-3-1-4-10-15)21-16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2
InChIKeyXVUOYCPFFXAYAU-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone (CID 2862609) is 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone is O=C(C(Sc1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is XVUOYCPFFXAYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c20-18(19-13-7-8-14-19)17(15-9-3-1-4-10-15)21-16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2.
What are the key properties of 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 297.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2862609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).