3,3,4,4-tetrafluorohexane-1,6-dithiol

C6H10F4S2 — CID 87063858

IUPAC3,3,4,4-tetrafluorohexane-1,6-dithiol
SMILESFC(F)(CCS)C(F)(F)CCS
InChIInChI=1S/C6H10F4S2/c7-5(8,1-3-11)6(9,10)2-4-12/h11-12H,1-4H2
InChIKeySHWTVOFVYHJWKU-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.90
Rot. Bonds5

About 3,3,4,4-tetrafluorohexane-1,6-dithiol

3,3,4,4-tetrafluorohexane-1,6-dithiol (PubChem CID 87063858) has the molecular formula C6H10F4S2 and a molecular weight of 222.27 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorohexane-1,6-dithiol.

Molecular Properties

Compound Name3,3,4,4-tetrafluorohexane-1,6-dithiol
PubChem CID87063858
Molecular FormulaC6H10F4S2
Molecular Weight222.27 g/mol
Exact Mass222.02
IUPAC Name3,3,4,4-tetrafluorohexane-1,6-dithiol
SMILESFC(F)(CCS)C(F)(F)CCS
InChIInChI=1S/C6H10F4S2/c7-5(8,1-3-11)6(9,10)2-4-12/h11-12H,1-4H2
InChIKeySHWTVOFVYHJWKU-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.90
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
Disulfides, bis(gamma-omega-perfluoro-C6-20-alkyl)
CID 3086586
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
1,1,1,4,4,4-Hexafluorobutane-2,3-dithiol
CID 58489749
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
5,5,5-Trifluoropentylmercaptan
CID 56604698
6,6,6-Trifluorohexylmercaptan
CID 56604702
2,2,3,3,4,4,5,5-Octafluoropentane-1-thiol
CID 57187058
5,5,6,6,6-Pentafluorohexanethiol
CID 86761442
5,5-Difluorohexane-1-thiol
CID 87058884
1,1,2,2,3,3,4,4-Octafluorohexane-1,6-dithiol
CID 87063725
1,1,2,2,3,4,5,6-Octafluorohexane-1,6-dithiol
CID 87063726

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorohexane-1,6-dithiol?
The IUPAC name of 3,3,4,4-tetrafluorohexane-1,6-dithiol (CID 87063858) is 3,3,4,4-tetrafluorohexane-1,6-dithiol.
What is the SMILES notation for 3,3,4,4-tetrafluorohexane-1,6-dithiol?
The canonical SMILES for 3,3,4,4-tetrafluorohexane-1,6-dithiol is FC(F)(CCS)C(F)(F)CCS.
What is the InChIKey of 3,3,4,4-tetrafluorohexane-1,6-dithiol?
The InChIKey is SHWTVOFVYHJWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F4S2/c7-5(8,1-3-11)6(9,10)2-4-12/h11-12H,1-4H2.
What are the key properties of 3,3,4,4-tetrafluorohexane-1,6-dithiol?
3,3,4,4-tetrafluorohexane-1,6-dithiol has a molecular weight of 222.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorohexane-1,6-dithiol is sourced from PubChem (CID 87063858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).