methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

C13H16Cl3NO3S — CID 114606832

IUPACmethyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1CCC(C)SC
InChIInChI=1S/C13H16Cl3NO3S/c1-8(21-3)4-5-17-7-9(11(18)13(14,15)16)6-10(17)12(19)20-2/h6-8H,4-5H2,1-3H3
InChIKeySGOCDNBXYYSWKZ-UHFFFAOYSA-N
MW372.70 g/mol
LogP3.97
Rot. Bonds6

About methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114606832) has the molecular formula C13H16Cl3NO3S and a molecular weight of 372.70 g/mol. Its IUPAC name is methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114606832
Molecular FormulaC13H16Cl3NO3S
Molecular Weight372.70 g/mol
Exact Mass370.99
IUPAC Namemethyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1CCC(C)SC
InChIInChI=1S/C13H16Cl3NO3S/c1-8(21-3)4-5-17-7-9(11(18)13(14,15)16)6-10(17)12(19)20-2/h6-8H,4-5H2,1-3H3
InChIKeySGOCDNBXYYSWKZ-UHFFFAOYSA-N
XLogP3.97
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604233
methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603696
methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114605107
methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603030
methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604938
methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 107297818
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
CID 114606827
methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604889
methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114605295
methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114606158
methyl 4-amino-1-(2-propan-2-yloxyethyl)pyrrole-2-carboxylate
CID 61484775
ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
CID 113494231

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114606832) is methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1CCC(C)SC.
What is the InChIKey of methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is SGOCDNBXYYSWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO3S/c1-8(21-3)4-5-17-7-9(11(18)13(14,15)16)6-10(17)12(19)20-2/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 372.70 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114606832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).