2-(3-aminopropylsulfanyl)acetonitrile

C5H10N2S — CID 64981304

IUPAC2-(3-aminopropylsulfanyl)acetonitrile
SMILESN#CCSCCCN
InChIInChI=1S/C5H10N2S/c6-2-1-4-8-5-3-7/h1-2,4-6H2
InChIKeyYYXCJYKSTRWAJZ-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.59
Rot. Bonds4

About 2-(3-aminopropylsulfanyl)acetonitrile

2-(3-aminopropylsulfanyl)acetonitrile (PubChem CID 64981304) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)acetonitrile
PubChem CID64981304
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name2-(3-aminopropylsulfanyl)acetonitrile
SMILESN#CCSCCCN
InChIInChI=1S/C5H10N2S/c6-2-1-4-8-5-3-7/h1-2,4-6H2
InChIKeyYYXCJYKSTRWAJZ-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
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 2-(3-aminopropylsulfanyl)acetonitrile?
The IUPAC name of 2-(3-aminopropylsulfanyl)acetonitrile (CID 64981304) is 2-(3-aminopropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3-aminopropylsulfanyl)acetonitrile is N#CCSCCCN.
What is the InChIKey of 2-(3-aminopropylsulfanyl)acetonitrile?
The InChIKey is YYXCJYKSTRWAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c6-2-1-4-8-5-3-7/h1-2,4-6H2.
What are the key properties of 2-(3-aminopropylsulfanyl)acetonitrile?
2-(3-aminopropylsulfanyl)acetonitrile has a molecular weight of 130.22 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)acetonitrile is sourced from PubChem (CID 64981304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).