2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile

C10H18N2OS — CID 111510752

IUPAC2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile
SMILESN#CCSCCCN(CCO)C1CC1
InChIInChI=1S/C10H18N2OS/c11-4-9-14-8-1-5-12(6-7-13)10-2-3-10/h10,13H,1-3,5-9H2
InChIKeyVSRKYYHYYLBCEW-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.09
Rot. Bonds8

About 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile

2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile (PubChem CID 111510752) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile
PubChem CID111510752
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile
SMILESN#CCSCCCN(CCO)C1CC1
InChIInChI=1S/C10H18N2OS/c11-4-9-14-8-1-5-12(6-7-13)10-2-3-10/h10,13H,1-3,5-9H2
InChIKeyVSRKYYHYYLBCEW-UHFFFAOYSA-N
XLogP1.09
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl(2-hydroxyethyl)amino]propan-1-ol
CID 61067850
3-[cyclopropyl(3-ethylsulfanylpropyl)amino]propanenitrile
CID 115666797
3-[cyclopropyl(5-hydroxypentyl)amino]propanenitrile
CID 62229709
3-[cyclopropyl(6-hydroxyhexyl)amino]propanenitrile
CID 103738654
2-(2-hydroxyethylsulfanyl)acetonitrile
CID 20705784
5-[cyclohexyl(2-hydroxyethyl)amino]-2,2-dimethylpentanenitrile
CID 65255331
2-[3-chloropropyl(cyclopentyl)amino]ethanol
CID 55208194
2-[cyclohexyl(2-hydroxyethyl)amino]ethanol;nickel
CID 88833532
3-[butyl(cyclopropyl)amino]propan-1-ol
CID 60969534
3-[cyclopropyl(3-fluoropropyl)amino]propanenitrile
CID 81105424
4-[cyclopropyl(2-hydroxyethyl)amino]-N-methylbutanamide
CID 63892543
4-[cyclobutyl(3-hydroxypropyl)amino]butan-1-ol
CID 102848477

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile?
The IUPAC name of 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile (CID 111510752) is 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile?
The canonical SMILES for 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile is N#CCSCCCN(CCO)C1CC1.
What is the InChIKey of 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile?
The InChIKey is VSRKYYHYYLBCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c11-4-9-14-8-1-5-12(6-7-13)10-2-3-10/h10,13H,1-3,5-9H2.
What are the key properties of 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile?
2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile has a molecular weight of 214.33 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl(2-hydroxyethyl)amino]propylsulfanyl]acetonitrile is sourced from PubChem (CID 111510752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).