methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate

C9H11NO2S2 — CID 87338705

IUPACmethyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate
SMILESCOC(=O)C(C)SC(=S)c1ccc[nH]1
InChIInChI=1S/C9H11NO2S2/c1-6(8(11)12-2)14-9(13)7-4-3-5-10-7/h3-6,10H,1-2H3
InChIKeyUKJLCAYGPPMWQX-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.98
Rot. Bonds3

About methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate

methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate (PubChem CID 87338705) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate
PubChem CID87338705
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Namemethyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate
SMILESCOC(=O)C(C)SC(=S)c1ccc[nH]1
InChIInChI=1S/C9H11NO2S2/c1-6(8(11)12-2)14-9(13)7-4-3-5-10-7/h3-6,10H,1-2H3
InChIKeyUKJLCAYGPPMWQX-UHFFFAOYSA-N
XLogP1.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate?
The IUPAC name of methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate (CID 87338705) is methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate is COC(=O)C(C)SC(=S)c1ccc[nH]1.
What is the InChIKey of methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate?
The InChIKey is UKJLCAYGPPMWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-6(8(11)12-2)14-9(13)7-4-3-5-10-7/h3-6,10H,1-2H3.
What are the key properties of methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate?
methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate has a molecular weight of 229.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-pyrrole-2-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 87338705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).