5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol

C12H9ClF3NS — CID 162546964

IUPAC5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol
SMILESCc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1S
InChIInChI=1S/C12H9ClF3NS/c1-6-9(7-2-4-8(13)5-3-7)17-11(10(6)18)12(14,15)16/h2-5,17-18H,1H3
InChIKeySFOCEEJSDQQFBK-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.95
Rot. Bonds1

About 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol

5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol (PubChem CID 162546964) has the molecular formula C12H9ClF3NS and a molecular weight of 291.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol
PubChem CID162546964
Molecular FormulaC12H9ClF3NS
Molecular Weight291.73 g/mol
Exact Mass291.01
IUPAC Name5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol
SMILESCc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1S
InChIInChI=1S/C12H9ClF3NS/c1-6-9(7-2-4-8(13)5-3-7)17-11(10(6)18)12(14,15)16/h2-5,17-18H,1H3
InChIKeySFOCEEJSDQQFBK-UHFFFAOYSA-N
XLogP4.95
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol (CID 162546964) is 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol is Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1S.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol?
The InChIKey is SFOCEEJSDQQFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NS/c1-6-9(7-2-4-8(13)5-3-7)17-11(10(6)18)12(14,15)16/h2-5,17-18H,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol?
5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol has a molecular weight of 291.73 g/mol, XLogP of 4.95, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethyl)-1H-pyrrole-3-thiol is sourced from PubChem (CID 162546964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).