prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate

C14H24N6O2S2 — CID 142661405

IUPACprop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(S)CC1CSc1nnnn1CCN(C)C
InChIInChI=1S/C14H24N6O2S2/c1-4-7-22-14(21)19-9-12(23)8-11(19)10-24-13-15-16-17-20(13)6-5-18(2)3/h4,11-12,23H,1,5-10H2,2-3H3
InChIKeyFUMHJRIJUMSPEB-UHFFFAOYSA-N
MW372.52 g/mol
LogP1.02
Rot. Bonds8

About prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 142661405) has the molecular formula C14H24N6O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID142661405
Molecular FormulaC14H24N6O2S2
Molecular Weight372.52 g/mol
Exact Mass372.14
IUPAC Nameprop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(S)CC1CSc1nnnn1CCN(C)C
InChIInChI=1S/C14H24N6O2S2/c1-4-7-22-14(21)19-9-12(23)8-11(19)10-24-13-15-16-17-20(13)6-5-18(2)3/h4,11-12,23H,1,5-10H2,2-3H3
InChIKeyFUMHJRIJUMSPEB-UHFFFAOYSA-N
XLogP1.02
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 142661405) is prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(S)CC1CSc1nnnn1CCN(C)C.
What is the InChIKey of prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is FUMHJRIJUMSPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S2/c1-4-7-22-14(21)19-9-12(23)8-11(19)10-24-13-15-16-17-20(13)6-5-18(2)3/h4,11-12,23H,1,5-10H2,2-3H3.
What are the key properties of prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 372.52 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142661405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).