1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene

C24H18F16S2 — CID 139606434

IUPAC1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene
SMILESCc1cc(C)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H18F16S2/c1-11-5-12(2)8-15(7-11)41-23(37,38)21(33,34)19(29,30)17(25,26)18(27,28)20(31,32)22(35,36)24(39,40)42-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyZGGLNHBGXPKATB-UHFFFAOYSA-N
MW674.51 g/mol
LogP10.80
Rot. Bonds11

About 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene

1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene (PubChem CID 139606434) has the molecular formula C24H18F16S2 and a molecular weight of 674.51 g/mol. Its IUPAC name is 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene
PubChem CID139606434
Molecular FormulaC24H18F16S2
Molecular Weight674.51 g/mol
Exact Mass674.06
IUPAC Name1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene
SMILESCc1cc(C)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H18F16S2/c1-11-5-12(2)8-15(7-11)41-23(37,38)21(33,34)19(29,30)17(25,26)18(27,28)20(31,32)22(35,36)24(39,40)42-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyZGGLNHBGXPKATB-UHFFFAOYSA-N
XLogP10.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.51
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene?
The IUPAC name of 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene (CID 139606434) is 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene.
What is the SMILES notation for 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene?
The canonical SMILES for 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene is Cc1cc(C)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene?
The InChIKey is ZGGLNHBGXPKATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F16S2/c1-11-5-12(2)8-15(7-11)41-23(37,38)21(33,34)19(29,30)17(25,26)18(27,28)20(31,32)22(35,36)24(39,40)42-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3.
What are the key properties of 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene?
1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene has a molecular weight of 674.51 g/mol, XLogP of 10.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene is sourced from PubChem (CID 139606434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).