O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate

C14H11Cl2NO2S — CID 54466629

IUPACO-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
SMILESC#CCOc1cc(OC(=S)N2CC=CC2)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NO2S/c1-2-7-18-12-9-13(11(16)8-10(12)15)19-14(20)17-5-3-4-6-17/h1,3-4,8-9H,5-7H2
InChIKeyXFILFPFAVSNHSL-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.54
Rot. Bonds3

About O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate

O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate (PubChem CID 54466629) has the molecular formula C14H11Cl2NO2S and a molecular weight of 328.22 g/mol. Its IUPAC name is O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate.

Molecular Properties

Compound NameO-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
PubChem CID54466629
Molecular FormulaC14H11Cl2NO2S
Molecular Weight328.22 g/mol
Exact Mass326.99
IUPAC NameO-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
SMILESC#CCOc1cc(OC(=S)N2CC=CC2)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NO2S/c1-2-7-18-12-9-13(11(16)8-10(12)15)19-14(20)17-5-3-4-6-17/h1,3-4,8-9H,5-7H2
InChIKeyXFILFPFAVSNHSL-UHFFFAOYSA-N
XLogP3.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
CID 141437636
O-(4-chloro-3-prop-2-enoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
CID 13124811
(4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate
CID 13281644
1-chloro-2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434455
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
N-(2,4-dichloro-5-prop-2-ynoxyanilino)formamide
CID 10999770
3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14551389
N-(2,4-dichloro-5-prop-2-ynoxyphenyl)-2-methylpropanehydrazonoyl chloride
CID 154088976
2-chloro-4-fluoro-1-(2-prop-2-ynoxyphenoxy)benzene
CID 173273486
4-chloro-3-prop-2-ynoxybenzaldehyde
CID 73012754
(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
CID 118464862
1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea
CID 118123524

Frequently Asked Questions

What is the IUPAC name of O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
The IUPAC name of O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate (CID 54466629) is O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate.
What is the SMILES notation for O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
The canonical SMILES for O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate is C#CCOc1cc(OC(=S)N2CC=CC2)c(Cl)cc1Cl.
What is the InChIKey of O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
The InChIKey is XFILFPFAVSNHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2S/c1-2-7-18-12-9-13(11(16)8-10(12)15)19-14(20)17-5-3-4-6-17/h1,3-4,8-9H,5-7H2.
What are the key properties of O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate?
O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate has a molecular weight of 328.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate is sourced from PubChem (CID 54466629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).