2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile

C9H16N2S — CID 66217622

IUPAC2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESCC(CN)SCC1(CC#N)CC1
InChIInChI=1S/C9H16N2S/c1-8(6-11)12-7-9(2-3-9)4-5-10/h8H,2-4,6-7,11H2,1H3
InChIKeyKKOJHAJROZZTMK-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.76
Rot. Bonds5

About 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile

2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile (PubChem CID 66217622) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile
PubChem CID66217622
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESCC(CN)SCC1(CC#N)CC1
InChIInChI=1S/C9H16N2S/c1-8(6-11)12-7-9(2-3-9)4-5-10/h8H,2-4,6-7,11H2,1H3
InChIKeyKKOJHAJROZZTMK-UHFFFAOYSA-N
XLogP1.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile (CID 66217622) is 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile is CC(CN)SCC1(CC#N)CC1.
What is the InChIKey of 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile?
The InChIKey is KKOJHAJROZZTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(6-11)12-7-9(2-3-9)4-5-10/h8H,2-4,6-7,11H2,1H3.
What are the key properties of 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile?
2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile has a molecular weight of 184.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-aminopropan-2-ylsulfanylmethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 66217622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).