3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one

C12H17NOS2 — CID 47036020

IUPAC3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
SMILESCSCCC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C12H17NOS2/c1-15-7-5-12(14)13-6-2-3-11(13)10-4-8-16-9-10/h4,8-9,11H,2-3,5-7H2,1H3
InChIKeySPZPLZWKKSDNBS-UHFFFAOYSA-N
MW255.41 g/mol
LogP3.16
Rot. Bonds4

About 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one

3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 47036020) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
PubChem CID47036020
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Name3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
SMILESCSCCC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C12H17NOS2/c1-15-7-5-12(14)13-6-2-3-11(13)10-4-8-16-9-10/h4,8-9,11H,2-3,5-7H2,1H3
InChIKeySPZPLZWKKSDNBS-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one (CID 47036020) is 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one is CSCCC(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is SPZPLZWKKSDNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-15-7-5-12(14)13-6-2-3-11(13)10-4-8-16-9-10/h4,8-9,11H,2-3,5-7H2,1H3.
What are the key properties of 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 255.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 47036020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).