O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate

C14H14ClNO2S — CID 13124811

IUPACO-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
SMILESC=CCOc1cc(OC(=S)N2CC=CC2)ccc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-2-9-17-13-10-11(5-6-12(13)15)18-14(19)16-7-3-4-8-16/h2-6,10H,1,7-9H2
InChIKeyGVMWWEHXQZOEHP-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.44
Rot. Bonds4

About O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate

O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate (PubChem CID 13124811) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate.

Molecular Properties

Compound NameO-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
PubChem CID13124811
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC NameO-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
SMILESC=CCOc1cc(OC(=S)N2CC=CC2)ccc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-2-9-17-13-10-11(5-6-12(13)15)18-14(19)16-7-3-4-8-16/h2-6,10H,1,7-9H2
InChIKeyGVMWWEHXQZOEHP-UHFFFAOYSA-N
XLogP3.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
The IUPAC name of O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate (CID 13124811) is O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate.
What is the SMILES notation for O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
The canonical SMILES for O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate is C=CCOc1cc(OC(=S)N2CC=CC2)ccc1Cl.
What is the InChIKey of O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
The InChIKey is GVMWWEHXQZOEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-2-9-17-13-10-11(5-6-12(13)15)18-14(19)16-7-3-4-8-16/h2-6,10H,1,7-9H2.
What are the key properties of O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate has a molecular weight of 295.79 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate is sourced from PubChem (CID 13124811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).