2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate

C9H12N2O2S2 — CID 11311123

IUPAC2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate
SMILESS=C(SCCC1OCCO1)n1ccnc1
InChIInChI=1S/C9H12N2O2S2/c14-9(11-3-2-10-7-11)15-6-1-8-12-4-5-13-8/h2-3,7-8H,1,4-6H2
InChIKeyGGDDZIQUNIIGRK-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.51
Rot. Bonds3

About 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate

2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate (PubChem CID 11311123) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate
PubChem CID11311123
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate
SMILESS=C(SCCC1OCCO1)n1ccnc1
InChIInChI=1S/C9H12N2O2S2/c14-9(11-3-2-10-7-11)15-6-1-8-12-4-5-13-8/h2-3,7-8H,1,4-6H2
InChIKeyGGDDZIQUNIIGRK-UHFFFAOYSA-N
XLogP1.51
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate?
The IUPAC name of 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate (CID 11311123) is 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate.
What is the SMILES notation for 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate?
The canonical SMILES for 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate is S=C(SCCC1OCCO1)n1ccnc1.
What is the InChIKey of 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate?
The InChIKey is GGDDZIQUNIIGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c14-9(11-3-2-10-7-11)15-6-1-8-12-4-5-13-8/h2-3,7-8H,1,4-6H2.
What are the key properties of 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate?
2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate has a molecular weight of 244.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-yl)ethyl imidazole-1-carbodithioate is sourced from PubChem (CID 11311123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).