2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile

C9H16N2S — CID 66218795

IUPAC2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CSCCCN)CC1
InChIInChI=1S/C9H16N2S/c10-5-1-7-12-8-9(2-3-9)4-6-11/h1-5,7-8,10H2
InChIKeyAWCKNBDHBKGDJM-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.76
Rot. Bonds6

About 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile

2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile (PubChem CID 66218795) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile
PubChem CID66218795
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CSCCCN)CC1
InChIInChI=1S/C9H16N2S/c10-5-1-7-12-8-9(2-3-9)4-6-11/h1-5,7-8,10H2
InChIKeyAWCKNBDHBKGDJM-UHFFFAOYSA-N
XLogP1.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

CID 65253180
CID 65253180
CID 65256181
CID 65256181
CID 65495445
CID 65495445
CID 66217325
CID 66217325
CID 66217340
CID 66217340
CID 66217622
CID 66217622
CID 66218209
CID 66218209
CID 66218848
CID 66218848
CID 66219584
CID 66219584
CID 66220994
CID 66220994
CID 66225870
CID 66225870
CID 66226783
CID 66226783

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile (CID 66218795) is 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile is N#CCC1(CSCCCN)CC1.
What is the InChIKey of 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile?
The InChIKey is AWCKNBDHBKGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c10-5-1-7-12-8-9(2-3-9)4-6-11/h1-5,7-8,10H2.
What are the key properties of 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile?
2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile has a molecular weight of 184.31 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropylsulfanylmethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 66218795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).