4-(aminomethylsulfanyl)butanenitrile

C5H10N2S — CID 22373323

IUPAC4-(aminomethylsulfanyl)butanenitrile
SMILESN#CCCCSCN
InChIInChI=1S/C5H10N2S/c6-3-1-2-4-8-5-7/h1-2,4-5,7H2
InChIKeyKEHUKWZGZNNWDA-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.94
Rot. Bonds4

About 4-(aminomethylsulfanyl)butanenitrile

4-(aminomethylsulfanyl)butanenitrile (PubChem CID 22373323) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 4-(aminomethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name4-(aminomethylsulfanyl)butanenitrile
PubChem CID22373323
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name4-(aminomethylsulfanyl)butanenitrile
SMILESN#CCCCSCN
InChIInChI=1S/C5H10N2S/c6-3-1-2-4-8-5-7/h1-2,4-5,7H2
InChIKeyKEHUKWZGZNNWDA-UHFFFAOYSA-N
XLogP0.94
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethylsulfanyl)butanenitrile?
The IUPAC name of 4-(aminomethylsulfanyl)butanenitrile (CID 22373323) is 4-(aminomethylsulfanyl)butanenitrile.
What is the SMILES notation for 4-(aminomethylsulfanyl)butanenitrile?
The canonical SMILES for 4-(aminomethylsulfanyl)butanenitrile is N#CCCCSCN.
What is the InChIKey of 4-(aminomethylsulfanyl)butanenitrile?
The InChIKey is KEHUKWZGZNNWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c6-3-1-2-4-8-5-7/h1-2,4-5,7H2.
What are the key properties of 4-(aminomethylsulfanyl)butanenitrile?
4-(aminomethylsulfanyl)butanenitrile has a molecular weight of 130.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethylsulfanyl)butanenitrile is sourced from PubChem (CID 22373323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).