2-phenylsulfanyl-1-pyrrolidin-1-ylethanone

C12H15NOS — CID 955797

IUPAC2-phenylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccccc1)N1CCCC1
InChIInChI=1S/C12H15NOS/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyPEHILLCDALOINM-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.40
Rot. Bonds3

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

2-phenylsulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 955797) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID955797
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name2-phenylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccccc1)N1CCCC1
InChIInChI=1S/C12H15NOS/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyPEHILLCDALOINM-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone (CID 955797) is 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ccccc1)N1CCCC1.
What is the InChIKey of 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is PEHILLCDALOINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone?
2-phenylsulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 221.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 955797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).