1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene

C15H8F8S2 — CID 155020098

IUPAC1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
SMILESCCSc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H8F8S2/c1-3-25-15-12(22)8(18)5(9(19)13(15)23)4-6(16)10(20)14(24-2)11(21)7(4)17/h3H2,1-2H3
InChIKeyDWVWVHWVSNMYOM-UHFFFAOYSA-N
MW404.35 g/mol
LogP6.30
Rot. Bonds4

About 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene

1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene (PubChem CID 155020098) has the molecular formula C15H8F8S2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
PubChem CID155020098
Molecular FormulaC15H8F8S2
Molecular Weight404.35 g/mol
Exact Mass403.99
IUPAC Name1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
SMILESCCSc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H8F8S2/c1-3-25-15-12(22)8(18)5(9(19)13(15)23)4-6(16)10(20)14(24-2)11(21)7(4)17/h3H2,1-2H3
InChIKeyDWVWVHWVSNMYOM-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol
CID 166653974
4-ethylsulfanyl-2,3,5,6-tetrafluoroaniline
CID 134575464
1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
CID 135277885
1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene
CID 166117781
1-but-3-ynoxy-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
CID 118963341
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylphenyl]benzene
CID 87931007
1,4-diethyl-2,3,5,6-tetrafluorobenzene;1-ethyl-4-(4-ethyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzene
CID 162052100
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 16773551
(3-ethylsulfanyl-2,4-difluorophenyl)boronic acid
CID 171366656
1,5-dibromo-2,3-difluoro-4-methylsulfanylbenzene
CID 130862936
2-(4-ethylsulfanyl-3,5-difluorophenyl)ethanamine
CID 63835465
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The IUPAC name of 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene (CID 155020098) is 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene is CCSc1c(F)c(F)c(-c2c(F)c(F)c(SC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
The InChIKey is DWVWVHWVSNMYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F8S2/c1-3-25-15-12(22)8(18)5(9(19)13(15)23)4-6(16)10(20)14(24-2)11(21)7(4)17/h3H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene?
1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene has a molecular weight of 404.35 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene is sourced from PubChem (CID 155020098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).