4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile

C9H16N2S — CID 60810994

IUPAC4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile
SMILESCSCCC(C#N)N1CCCC1
InChIInChI=1S/C9H16N2S/c1-12-7-4-9(8-10)11-5-2-3-6-11/h9H,2-7H2,1H3
InChIKeyCNCGVUGGPVZACM-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.73
Rot. Bonds4

About 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile

4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile (PubChem CID 60810994) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile
PubChem CID60810994
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile
SMILESCSCCC(C#N)N1CCCC1
InChIInChI=1S/C9H16N2S/c1-12-7-4-9(8-10)11-5-2-3-6-11/h9H,2-7H2,1H3
InChIKeyCNCGVUGGPVZACM-UHFFFAOYSA-N
XLogP1.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile?
The IUPAC name of 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile (CID 60810994) is 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile.
What is the SMILES notation for 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile?
The canonical SMILES for 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile is CSCCC(C#N)N1CCCC1.
What is the InChIKey of 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile?
The InChIKey is CNCGVUGGPVZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-12-7-4-9(8-10)11-5-2-3-6-11/h9H,2-7H2,1H3.
What are the key properties of 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile?
4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile is sourced from PubChem (CID 60810994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).