[7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol

C9H7F3S2 — CID 162558427

IUPAC[7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol
SMILESFC(F)(F)C1=CC=CC=C=C1C(S)S
InChIInChI=1S/C9H7F3S2/c10-9(11,12)7-5-3-1-2-4-6(7)8(13)14/h1-3,5,8,13-14H
InChIKeyZTWDOUDZPLAKRR-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.31
Rot. Bonds1

About [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol

[7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol (PubChem CID 162558427) has the molecular formula C9H7F3S2 and a molecular weight of 236.28 g/mol. Its IUPAC name is [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol.

Molecular Properties

Compound Name[7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol
PubChem CID162558427
Molecular FormulaC9H7F3S2
Molecular Weight236.28 g/mol
Exact Mass235.99
IUPAC Name[7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol
SMILESFC(F)(F)C1=CC=CC=C=C1C(S)S
InChIInChI=1S/C9H7F3S2/c10-9(11,12)7-5-3-1-2-4-6(7)8(13)14/h1-3,5,8,13-14H
InChIKeyZTWDOUDZPLAKRR-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol?
The IUPAC name of [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol (CID 162558427) is [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol.
What is the SMILES notation for [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol?
The canonical SMILES for [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol is FC(F)(F)C1=CC=CC=C=C1C(S)S.
What is the InChIKey of [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol?
The InChIKey is ZTWDOUDZPLAKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3S2/c10-9(11,12)7-5-3-1-2-4-6(7)8(13)14/h1-3,5,8,13-14H.
What are the key properties of [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol?
[7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol has a molecular weight of 236.28 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol is sourced from PubChem (CID 162558427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).