ethane;(1-propylpyrrolidin-3-yl) thiocyanate

C10H20N2S — CID 171514937

IUPACethane;(1-propylpyrrolidin-3-yl) thiocyanate
SMILESCC.CCCN1CCC(SC#N)C1
InChIInChI=1S/C8H14N2S.C2H6/c1-2-4-10-5-3-8(6-10)11-7-9;1-2/h8H,2-6H2,1H3;1-2H3
InChIKeyRTRZTOIQKOYFTF-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.71
Rot. Bonds3

About ethane;(1-propylpyrrolidin-3-yl) thiocyanate

ethane;(1-propylpyrrolidin-3-yl) thiocyanate (PubChem CID 171514937) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is ethane;(1-propylpyrrolidin-3-yl) thiocyanate.

Molecular Properties

Compound Nameethane;(1-propylpyrrolidin-3-yl) thiocyanate
PubChem CID171514937
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Nameethane;(1-propylpyrrolidin-3-yl) thiocyanate
SMILESCC.CCCN1CCC(SC#N)C1
InChIInChI=1S/C8H14N2S.C2H6/c1-2-4-10-5-3-8(6-10)11-7-9;1-2/h8H,2-6H2,1H3;1-2H3
InChIKeyRTRZTOIQKOYFTF-UHFFFAOYSA-N
XLogP2.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(Diethylamino)propyl thiocyanate
CID 44385370
4-(Diethylamino)butyl thiocyanate;hydrochloride
CID 45263076
4-(Diethylamino)butyl thiocyanate
CID 44385316
5-(Diethylamino)pentyl thiocyanate
CID 44386019
3-Methyl-1-(3-methylsulfanylpropyl)pyrrolidine
CID 10397262
3-Butyl-2-ethyl-1,3-thiazolidine
CID 13356757
3-Butyl-2-propyl-1,3-thiazolidine
CID 13356758
1-Methyl-3-propylsulfanylpyrrolidine
CID 18722954
3-Butylsulfanyl-1-methylpyrrolidine
CID 18723137
3-Ethylsulfanyl-1-methylpyrrolidine
CID 18723147
1-(2-Methylsulfanylethyl)pyrrolidine
CID 21653149
N,N-diethyl-4-methylsulfanylbutan-1-amine
CID 53860790

Frequently Asked Questions

What is the IUPAC name of ethane;(1-propylpyrrolidin-3-yl) thiocyanate?
The IUPAC name of ethane;(1-propylpyrrolidin-3-yl) thiocyanate (CID 171514937) is ethane;(1-propylpyrrolidin-3-yl) thiocyanate.
What is the SMILES notation for ethane;(1-propylpyrrolidin-3-yl) thiocyanate?
The canonical SMILES for ethane;(1-propylpyrrolidin-3-yl) thiocyanate is CC.CCCN1CCC(SC#N)C1.
What is the InChIKey of ethane;(1-propylpyrrolidin-3-yl) thiocyanate?
The InChIKey is RTRZTOIQKOYFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S.C2H6/c1-2-4-10-5-3-8(6-10)11-7-9;1-2/h8H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;(1-propylpyrrolidin-3-yl) thiocyanate?
ethane;(1-propylpyrrolidin-3-yl) thiocyanate has a molecular weight of 200.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-propylpyrrolidin-3-yl) thiocyanate is sourced from PubChem (CID 171514937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).