1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol

C6H6F8S2 — CID 87063726

IUPAC1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol
SMILESFC(S)C(F)C(F)C(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C6H6F8S2/c7-1(2(8)4(10)15)3(9)5(11,12)6(13,14)16/h1-4,15-16H
InChIKeyCHWNXHIUJLEMQQ-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.38
Rot. Bonds5

About 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol

1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol (PubChem CID 87063726) has the molecular formula C6H6F8S2 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol.

Molecular Properties

Compound Name1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol
PubChem CID87063726
Molecular FormulaC6H6F8S2
Molecular Weight294.23 g/mol
Exact Mass293.98
IUPAC Name1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol
SMILESFC(S)C(F)C(F)C(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C6H6F8S2/c7-1(2(8)4(10)15)3(9)5(11,12)6(13,14)16/h1-4,15-16H
InChIKeyCHWNXHIUJLEMQQ-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(Perfluorobutyl)ethanethiol
CID 109607
3,3,4,4,4-Pentafluorobutane-1-thiol
CID 109606
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
1,1,1,4,4,4-Hexafluorobutane-2,3-dithiol
CID 58489749
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1-thiol
CID 14492232
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1,2-dithiol
CID 19689695
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1,2-dithiol
CID 19689698
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
6,6,6-Trifluorohexylmercaptan
CID 56604702
2,2,3,3,4,4,5,5-Octafluoropentane-1-thiol
CID 57187058
2,2,3,4,4,4-Hexafluorobutan-1-thiol
CID 57302437
5,5,6,6,6-Pentafluorohexanethiol
CID 86761442

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol?
The IUPAC name of 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol (CID 87063726) is 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol.
What is the SMILES notation for 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol?
The canonical SMILES for 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol is FC(S)C(F)C(F)C(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol?
The InChIKey is CHWNXHIUJLEMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F8S2/c7-1(2(8)4(10)15)3(9)5(11,12)6(13,14)16/h1-4,15-16H.
What are the key properties of 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol?
1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol has a molecular weight of 294.23 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,4,5,6-octafluorohexane-1,6-dithiol is sourced from PubChem (CID 87063726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).