4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol

C18H19F4NS — CID 144809567

IUPAC4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)C1=NC=C(C2=CC=C(S)CC2)CC1
InChIInChI=1S/C18H19F4NS/c1-11(2)17(19,20)18(21,22)12(3)16-9-6-14(10-23-16)13-4-7-15(24)8-5-13/h4,7,10,24H,1,3,5-6,8-9H2,2H3
InChIKeyFOIUDZAALCNZHX-UHFFFAOYSA-N
MW357.42 g/mol
LogP6.04
Rot. Bonds5

About 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol

4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol (PubChem CID 144809567) has the molecular formula C18H19F4NS and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol
PubChem CID144809567
Molecular FormulaC18H19F4NS
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Name4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)C1=NC=C(C2=CC=C(S)CC2)CC1
InChIInChI=1S/C18H19F4NS/c1-11(2)17(19,20)18(21,22)12(3)16-9-6-14(10-23-16)13-4-7-15(24)8-5-13/h4,7,10,24H,1,3,5-6,8-9H2,2H3
InChIKeyFOIUDZAALCNZHX-UHFFFAOYSA-N
XLogP6.04
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol with MolForge

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Related Compounds

(Z)-N-[(1Z)-buta-1,3-dienyl]-3,6,7-trimethylidene-9-(4,4,5,5-tetrafluoro-2-methylcyclohexen-1-yl)non-8-en-2-imine
CID 139563424
1-(3-Fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine
CID 144809524
5-methyl-2-[(2Z,4Z)-6-methyl-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-N-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-imine
CID 153577633

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol (CID 144809567) is 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol is C=C(C)C(F)(F)C(F)(F)C(=C)C1=NC=C(C2=CC=C(S)CC2)CC1.
What is the InChIKey of 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol?
The InChIKey is FOIUDZAALCNZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4NS/c1-11(2)17(19,20)18(21,22)12(3)16-9-6-14(10-23-16)13-4-7-15(24)8-5-13/h4,7,10,24H,1,3,5-6,8-9H2,2H3.
What are the key properties of 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol?
4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol has a molecular weight of 357.42 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 144809567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).