4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile

C10H18N2S — CID 82531224

IUPAC4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile
SMILESN#CCCCSCCN1CCCC1
InChIInChI=1S/C10H18N2S/c11-5-1-4-9-13-10-8-12-6-2-3-7-12/h1-4,6-10H2
InChIKeyBVFLVVRGHAYZAJ-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.12
Rot. Bonds6

About 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile

4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile (PubChem CID 82531224) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile
PubChem CID82531224
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile
SMILESN#CCCCSCCN1CCCC1
InChIInChI=1S/C10H18N2S/c11-5-1-4-9-13-10-8-12-6-2-3-7-12/h1-4,6-10H2
InChIKeyBVFLVVRGHAYZAJ-UHFFFAOYSA-N
XLogP2.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Pyrrolidin-1-ylbutyl thiocyanate
CID 89174726
5-(3-Pyrrolidin-1-ylpropylsulfinyl)pentanenitrile
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5-(3-Pyrrolidin-1-ylpropylsulfanyl)pentanenitrile
CID 156225730
1-[3-(4-Isocyanobutylsulfanyl)propyl]pyrrolidine
CID 166056744
Ethane;(1-propylpyrrolidin-3-yl) thiocyanate
CID 171514937
6-(1,3-Thiazolidin-3-yl)hexanenitrile
CID 14090991
3-[Methyl(thiolan-3-yl)amino]pentanenitrile
CID 43296619
4-[Methyl(thiolan-3-yl)amino]butanenitrile
CID 43296639
4-Methylsulfanyl-2-pyrrolidin-1-ylbutanenitrile
CID 60810994
3-[Methyl(thiolan-3-yl)amino]butanenitrile
CID 60915029
4-(1,4-Thiazepan-4-yl)butanenitrile
CID 61419610
5-[Methyl(thiolan-3-yl)amino]pentanenitrile
CID 61521357

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile?
The IUPAC name of 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile (CID 82531224) is 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile.
What is the SMILES notation for 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile?
The canonical SMILES for 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile is N#CCCCSCCN1CCCC1.
What is the InChIKey of 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile?
The InChIKey is BVFLVVRGHAYZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c11-5-1-4-9-13-10-8-12-6-2-3-7-12/h1-4,6-10H2.
What are the key properties of 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile?
4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile is sourced from PubChem (CID 82531224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).