2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile

C8H14N2S — CID 65495445

IUPAC2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CSCCN)CC1
InChIInChI=1S/C8H14N2S/c9-4-3-8(1-2-8)7-11-6-5-10/h1-3,5-7,10H2
InChIKeyLMQZHKHKGAGUBD-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.37
Rot. Bonds5

About 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile

2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile (PubChem CID 65495445) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile
PubChem CID65495445
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CSCCN)CC1
InChIInChI=1S/C8H14N2S/c9-4-3-8(1-2-8)7-11-6-5-10/h1-3,5-7,10H2
InChIKeyLMQZHKHKGAGUBD-UHFFFAOYSA-N
XLogP1.37
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.37
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-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile (CID 65495445) is 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile is N#CCC1(CSCCN)CC1.
What is the InChIKey of 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile?
The InChIKey is LMQZHKHKGAGUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c9-4-3-8(1-2-8)7-11-6-5-10/h1-3,5-7,10H2.
What are the key properties of 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile?
2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile has a molecular weight of 170.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 65495445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).