S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate

C11H19NO2S — CID 177488344

IUPACS-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate
SMILESC/C=C(/SC(=O)N(C)C)C1CC1OCC
InChIInChI=1S/C11H19NO2S/c1-5-10(15-11(13)12(3)4)8-7-9(8)14-6-2/h5,8-9H,6-7H2,1-4H3/b10-5+
InChIKeyOKLQCALMBZJZIM-BJMVGYQFSA-N
MW229.34 g/mol
LogP2.73
Rot. Bonds4

About S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate

S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate (PubChem CID 177488344) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate
PubChem CID177488344
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC NameS-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate
SMILESC/C=C(/SC(=O)N(C)C)C1CC1OCC
InChIInChI=1S/C11H19NO2S/c1-5-10(15-11(13)12(3)4)8-7-9(8)14-6-2/h5,8-9H,6-7H2,1-4H3/b10-5+
InChIKeyOKLQCALMBZJZIM-BJMVGYQFSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate (CID 177488344) is S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate is C/C=C(/SC(=O)N(C)C)C1CC1OCC.
What is the InChIKey of S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate?
The InChIKey is OKLQCALMBZJZIM-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-5-10(15-11(13)12(3)4)8-7-9(8)14-6-2/h5,8-9H,6-7H2,1-4H3/b10-5+.
What are the key properties of S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate?
S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate has a molecular weight of 229.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-1-(2-ethoxycyclopropyl)prop-1-enyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 177488344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).