propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate

C10H14N2O3S2 — CID 156527618

IUPACpropoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate
SMILESCCCOC(=O)OSC(=S)n1nc(C)cc1C
InChIInChI=1S/C10H14N2O3S2/c1-4-5-14-10(13)15-17-9(16)12-8(3)6-7(2)11-12/h6H,4-5H2,1-3H3
InChIKeyWYPAWWLYRLPVSO-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.84
Rot. Bonds2

About propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate

propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate (PubChem CID 156527618) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate.

Molecular Properties

Compound Namepropoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate
PubChem CID156527618
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Namepropoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate
SMILESCCCOC(=O)OSC(=S)n1nc(C)cc1C
InChIInChI=1S/C10H14N2O3S2/c1-4-5-14-10(13)15-17-9(16)12-8(3)6-7(2)11-12/h6H,4-5H2,1-3H3
InChIKeyWYPAWWLYRLPVSO-UHFFFAOYSA-N
XLogP2.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate
CID 156527678
3,5-dimethylpyrazole-1-carbothioamide
CID 706477
phenyl 3,5-dimethylpyrazole-1-carbodithioate
CID 122387231
1-(3,5-dimethylpyrazol-1-yl)nonan-1-one
CID 3287387
2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 12791875
(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
CID 5412984
3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one
CID 3891086
ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate
CID 164669727
2-(3,5-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 2140531
1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethylphenoxy)ethanone
CID 2180897
[(Z)-[(2Z)-2-acetyloxyimino-1,2-bis(3,5-dimethylpyrazol-1-yl)ethylidene]amino] acetate
CID 16760866
2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4746423

Frequently Asked Questions

What is the IUPAC name of propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate?
The IUPAC name of propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate (CID 156527618) is propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate.
What is the SMILES notation for propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate?
The canonical SMILES for propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate is CCCOC(=O)OSC(=S)n1nc(C)cc1C.
What is the InChIKey of propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate?
The InChIKey is WYPAWWLYRLPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S2/c1-4-5-14-10(13)15-17-9(16)12-8(3)6-7(2)11-12/h6H,4-5H2,1-3H3.
What are the key properties of propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate?
propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate has a molecular weight of 274.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate is sourced from PubChem (CID 156527618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).