S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate

C14H20F3NOS — CID 10946738

IUPACS-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate
SMILESCCCCCn1c(C)cc(C(=O)SCC)c1C(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-4-6-7-8-18-10(3)9-11(13(19)20-5-2)12(18)14(15,16)17/h9H,4-8H2,1-3H3
InChIKeyCEUQSCCMONXXPW-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.90
Rot. Bonds6

About S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate

S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate (PubChem CID 10946738) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate.

Molecular Properties

Compound NameS-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate
PubChem CID10946738
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC NameS-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate
SMILESCCCCCn1c(C)cc(C(=O)SCC)c1C(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-4-6-7-8-18-10(3)9-11(13(19)20-5-2)12(18)14(15,16)17/h9H,4-8H2,1-3H3
InChIKeyCEUQSCCMONXXPW-UHFFFAOYSA-N
XLogP4.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate?
The IUPAC name of S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate (CID 10946738) is S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate.
What is the SMILES notation for S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate?
The canonical SMILES for S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate is CCCCCn1c(C)cc(C(=O)SCC)c1C(F)(F)F.
What is the InChIKey of S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate?
The InChIKey is CEUQSCCMONXXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-4-6-7-8-18-10(3)9-11(13(19)20-5-2)12(18)14(15,16)17/h9H,4-8H2,1-3H3.
What are the key properties of S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate?
S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate has a molecular weight of 307.38 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate is sourced from PubChem (CID 10946738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).