4-(2-aminopropylsulfinyl)butanenitrile

C7H14N2OS — CID 81189772

IUPAC4-(2-aminopropylsulfinyl)butanenitrile
SMILESCC(N)CS(=O)CCCC#N
InChIInChI=1S/C7H14N2OS/c1-7(9)6-11(10)5-3-2-4-8/h7H,2-3,5-6,9H2,1H3
InChIKeyRFWVYBDNQAFYHF-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.39
Rot. Bonds5

About 4-(2-aminopropylsulfinyl)butanenitrile

4-(2-aminopropylsulfinyl)butanenitrile (PubChem CID 81189772) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 4-(2-aminopropylsulfinyl)butanenitrile.

Molecular Properties

Compound Name4-(2-aminopropylsulfinyl)butanenitrile
PubChem CID81189772
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name4-(2-aminopropylsulfinyl)butanenitrile
SMILESCC(N)CS(=O)CCCC#N
InChIInChI=1S/C7H14N2OS/c1-7(9)6-11(10)5-3-2-4-8/h7H,2-3,5-6,9H2,1H3
InChIKeyRFWVYBDNQAFYHF-UHFFFAOYSA-N
XLogP0.39
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropylsulfinyl)butanenitrile?
The IUPAC name of 4-(2-aminopropylsulfinyl)butanenitrile (CID 81189772) is 4-(2-aminopropylsulfinyl)butanenitrile.
What is the SMILES notation for 4-(2-aminopropylsulfinyl)butanenitrile?
The canonical SMILES for 4-(2-aminopropylsulfinyl)butanenitrile is CC(N)CS(=O)CCCC#N.
What is the InChIKey of 4-(2-aminopropylsulfinyl)butanenitrile?
The InChIKey is RFWVYBDNQAFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-7(9)6-11(10)5-3-2-4-8/h7H,2-3,5-6,9H2,1H3.
What are the key properties of 4-(2-aminopropylsulfinyl)butanenitrile?
4-(2-aminopropylsulfinyl)butanenitrile has a molecular weight of 174.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropylsulfinyl)butanenitrile is sourced from PubChem (CID 81189772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).