1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene

C7H6F2S — CID 162540588

IUPAC1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene
SMILESFC(F)SC1=C=CC=CC1
InChIInChI=1S/C7H6F2S/c8-7(9)10-6-4-2-1-3-5-6/h1-3,7H,4H2
InChIKeyBVNBDDNOSCCMBR-UHFFFAOYSA-N
MW160.19 g/mol
LogP2.94
Rot. Bonds2

About 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene

1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene (PubChem CID 162540588) has the molecular formula C7H6F2S and a molecular weight of 160.19 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene
PubChem CID162540588
Molecular FormulaC7H6F2S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene
SMILESFC(F)SC1=C=CC=CC1
InChIInChI=1S/C7H6F2S/c8-7(9)10-6-4-2-1-3-5-6/h1-3,7H,4H2
InChIKeyBVNBDDNOSCCMBR-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene?
The IUPAC name of 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene (CID 162540588) is 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene?
The canonical SMILES for 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene is FC(F)SC1=C=CC=CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene?
The InChIKey is BVNBDDNOSCCMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2S/c8-7(9)10-6-4-2-1-3-5-6/h1-3,7H,4H2.
What are the key properties of 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene?
1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene has a molecular weight of 160.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)cyclohexa-1,2,4-triene is sourced from PubChem (CID 162540588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).