2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

C7H7F3S — CID 18614389

IUPAC2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESFC(F)(F)SC1=CCCC=C1
InChIInChI=1S/C7H7F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyVBULHQIFHBTTFD-UHFFFAOYSA-N
MW180.19 g/mol
LogP3.47
Rot. Bonds1

About 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 18614389) has the molecular formula C7H7F3S and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
PubChem CID18614389
Molecular FormulaC7H7F3S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Name2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESFC(F)(F)SC1=CCCC=C1
InChIInChI=1S/C7H7F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyVBULHQIFHBTTFD-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-Bis(trifluoromethyl) thiopyran
CID 129860431
Cyclohexa-2,4-dien-1-ylidene(2,2,2-trifluoroethyl)sulfanium
CID 178326866
1-(Fluoromethylsulfanyl)cyclohexa-1,3-diene
CID 17802282
1-(Trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 17821327
5-(Trifluoromethylsulfanyl)cyclopenta-1,3-diene
CID 101472109
2,6-Difluoro-1-methylsulfanylcyclohexa-1,3-diene
CID 123824784
4,4-Difluorocyclohexa-1,5-diene-1-thiol
CID 157648996
4-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 163643500
2-(trifluoromethyl)-2H-thiopyran
CID 149435134
6,6-Difluorocyclohexa-2,4-diene-1-thiol
CID 151883715
1-(Trifluoromethylsulfanyl)cyclopenta-1,3-diene
CID 157613333
1-(Difluoromethylsulfanyl)cyclohexa-1,2,4-triene
CID 162540588

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (CID 18614389) is 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is FC(F)(F)SC1=CCCC=C1.
What is the InChIKey of 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is VBULHQIFHBTTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h2,4-5H,1,3H2.
What are the key properties of 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 180.19 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18614389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).