1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene

C7H3F5S2 — CID 87156064

IUPAC1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene
SMILESCSSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7H3F5S2/c1-13-14-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKeyCTVLIAFILDCLGW-UHFFFAOYSA-N
MW246.22 g/mol
LogP3.75
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene

1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene (PubChem CID 87156064) has the molecular formula C7H3F5S2 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene
PubChem CID87156064
Molecular FormulaC7H3F5S2
Molecular Weight246.22 g/mol
Exact Mass245.96
IUPAC Name1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene
SMILESCSSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7H3F5S2/c1-13-14-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKeyCTVLIAFILDCLGW-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene (CID 87156064) is 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene is CSSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene?
The InChIKey is CTVLIAFILDCLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5S2/c1-13-14-7-5(11)3(9)2(8)4(10)6(7)12/h1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene?
1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene has a molecular weight of 246.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene is sourced from PubChem (CID 87156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).