3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole

C12H16F3NS — CID 143270831

IUPAC3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
SMILESC/C=C(SCC)\C(=C/C1=CCNC1)C(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-3-11(17-4-2)10(12(13,14)15)7-9-5-6-16-8-9/h3,5,7,16H,4,6,8H2,1-2H3/b10-7+,11-3+
InChIKeyJNXDDROSAXVISC-LPLLPVNESA-N
MW263.33 g/mol
LogP3.66
Rot. Bonds4

About 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole

3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole (PubChem CID 143270831) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
PubChem CID143270831
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
SMILESC/C=C(SCC)\C(=C/C1=CCNC1)C(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-3-11(17-4-2)10(12(13,14)15)7-9-5-6-16-8-9/h3,5,7,16H,4,6,8H2,1-2H3/b10-7+,11-3+
InChIKeyJNXDDROSAXVISC-LPLLPVNESA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole with MolForge

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Related Compounds

(3E,5E)-3-fluoro-N-[(3Z,5Z)-hepta-3,5-dienyl]-5-methyl-6-(2,2,2-trifluoroethylsulfanyl)hepta-3,5-dien-2-amine
CID 156217980
(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine
CID 163458330
7-(Trifluoromethyl)-1,2,3,5-tetrahydrothiopyrano[3,2-b]pyrrole
CID 157304728
Ethane;5-ethenyl-4-ethylsulfanyl-1,2,3,6-tetrahydropyridine
CID 141953489
(6E,8Z,10E)-6,8-dimethyl-1-thia-4-azacycloundeca-6,8,10-triene
CID 145654294
(3Z)-N-(2-ethylsulfanylethyl)-6-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 155218121
5-(Propan-2-ylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
CID 117125541

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole (CID 143270831) is 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole is C/C=C(SCC)\C(=C/C1=CCNC1)C(F)(F)F.
What is the InChIKey of 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The InChIKey is JNXDDROSAXVISC-LPLLPVNESA-N. The full InChI is InChI=1S/C12H16F3NS/c1-3-11(17-4-2)10(12(13,14)15)7-9-5-6-16-8-9/h3,5,7,16H,4,6,8H2,1-2H3/b10-7+,11-3+.
What are the key properties of 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole has a molecular weight of 263.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 143270831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).