1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid

C13H20N2S — CID 175145180

IUPAC1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid
SMILESC=CCC(C=C)(C=C)N1CCCC1.N#CS
InChIInChI=1S/C12H19N.CHNS/c1-4-9-12(5-2,6-3)13-10-7-8-11-13;2-1-3/h4-6H,1-3,7-11H2;3H
InChIKeyZNPOBPMTFLXLSD-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.17
Rot. Bonds5

About 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid

1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid (PubChem CID 175145180) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid.

Molecular Properties

Compound Name1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid
PubChem CID175145180
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid
SMILESC=CCC(C=C)(C=C)N1CCCC1.N#CS
InChIInChI=1S/C12H19N.CHNS/c1-4-9-12(5-2,6-3)13-10-7-8-11-13;2-1-3/h4-6H,1-3,7-11H2;3H
InChIKeyZNPOBPMTFLXLSD-UHFFFAOYSA-N
XLogP3.17
TPSA27.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dipyrrolidin-1-ylprop-2-enylsilane
CID 173096258
1,1-di(piperidin-1-yl)prop-2-enylsilane
CID 173096266
1-(1,1,2,3,3-pentafluorohex-5-enyl)pyrrolidine
CID 162607539
2,2-dimethylpent-4-enenitrile;ethane
CID 144998306
2-(azepan-1-yl)-2-ethylbutanenitrile
CID 61058557
2-amino-2-methylpent-4-enenitrile
CID 88512279
2-methyl-2-piperidin-1-ylbutanenitrile
CID 43802933
1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol
CID 70375087
2-(aminomethyl)-2-prop-2-enylpent-4-enenitrile
CID 57269816
2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal
CID 88711177
5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
CID 79069168
3-methylhexa-1,5-diene-3-thiol
CID 123943954

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid?
The IUPAC name of 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid (CID 175145180) is 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid.
What is the SMILES notation for 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid?
The canonical SMILES for 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid is C=CCC(C=C)(C=C)N1CCCC1.N#CS.
What is the InChIKey of 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid?
The InChIKey is ZNPOBPMTFLXLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.CHNS/c1-4-9-12(5-2,6-3)13-10-7-8-11-13;2-1-3/h4-6H,1-3,7-11H2;3H.
What are the key properties of 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid?
1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid has a molecular weight of 236.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid is sourced from PubChem (CID 175145180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).