1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

C7H7F3S2 — CID 123201873

IUPAC1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1C=CC=C(SS)C1
InChIInChI=1S/C7H7F3S2/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5,11H,4H2
InChIKeyYXCLBUHALGOHBB-UHFFFAOYSA-N
MW212.26 g/mol
LogP3.59
Rot. Bonds1

About 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 123201873) has the molecular formula C7H7F3S2 and a molecular weight of 212.26 g/mol. Its IUPAC name is 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID123201873
Molecular FormulaC7H7F3S2
Molecular Weight212.26 g/mol
Exact Mass211.99
IUPAC Name1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1C=CC=C(SS)C1
InChIInChI=1S/C7H7F3S2/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5,11H,4H2
InChIKeyYXCLBUHALGOHBB-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trifluoromethylcyclohexa-3,5-diene
CID 13523074
5-(Difluoromethyl)cyclohexa-1,3-diene
CID 141203144
5-Fluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 141767012
S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine
CID 144797821
(5R)-1-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 146424267
2-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 146630801
6-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 151722500
6-(Trifluoromethyl)cyclohexa-2,4-diene-1-thiol
CID 156736220
4,4-Difluorocyclohexa-1,5-diene-1-thiol
CID 157648996
4-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 163643500
[3-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]-lambda2-stannane
CID 164070911
6-(Difluoromethyl)-1,5-difluorocyclohexa-1,3-diene
CID 173537240

Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 123201873) is 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1C=CC=C(SS)C1.
What is the InChIKey of 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is YXCLBUHALGOHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3S2/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5,11H,4H2.
What are the key properties of 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 212.26 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 123201873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).