tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C10H12F3NO2S — CID 150289417

IUPACtert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C(F)(F)F)c[nH]c1S
InChIInChI=1S/C10H12F3NO2S/c1-9(2,3)16-8(15)6-5(10(11,12)13)4-14-7(6)17/h4,14,17H,1-3H3
InChIKeyGHGQRXRQWULCSB-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 150289417) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID150289417
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Nametert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C(F)(F)F)c[nH]c1S
InChIInChI=1S/C10H12F3NO2S/c1-9(2,3)16-8(15)6-5(10(11,12)13)4-14-7(6)17/h4,14,17H,1-3H3
InChIKeyGHGQRXRQWULCSB-UHFFFAOYSA-N
XLogP3.28
TPSA42.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 150289417) is tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is CC(C)(C)OC(=O)c1c(C(F)(F)F)c[nH]c1S.
What is the InChIKey of tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is GHGQRXRQWULCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-9(2,3)16-8(15)6-5(10(11,12)13)4-14-7(6)17/h4,14,17H,1-3H3.
What are the key properties of tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-sulfanyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 150289417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).