[2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

C14H20N2O5S — CID 20652161

IUPAC[2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)OC1OC=C(C(=O)NCCS)C2CC3OC3(C)C12
InChIInChI=1S/C14H20N2O5S/c1-14-9(21-14)5-7-8(11(17)16-3-4-22)6-19-12(10(7)14)20-13(18)15-2/h6-7,9-10,12,22H,3-5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyFCYTZACTLOJIIL-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.42
Rot. Bonds4

About [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

[2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 20652161) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.

Molecular Properties

Compound Name[2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID20652161
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name[2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)OC1OC=C(C(=O)NCCS)C2CC3OC3(C)C12
InChIInChI=1S/C14H20N2O5S/c1-14-9(21-14)5-7-8(11(17)16-3-4-22)6-19-12(10(7)14)20-13(18)15-2/h6-7,9-10,12,22H,3-5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyFCYTZACTLOJIIL-UHFFFAOYSA-N
XLogP0.42
TPSA89.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The IUPAC name of [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 20652161) is [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.
What is the SMILES notation for [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The canonical SMILES for [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CNC(=O)OC1OC=C(C(=O)NCCS)C2CC3OC3(C)C12.
What is the InChIKey of [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is FCYTZACTLOJIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-14-9(21-14)5-7-8(11(17)16-3-4-22)6-19-12(10(7)14)20-13(18)15-2/h6-7,9-10,12,22H,3-5H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 328.39 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-7-(2-sulfanylethylcarbamoyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 20652161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).