1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol

C7H4F12S — CID 175035581

IUPAC1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol
SMILESFC(CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C7H4F12S/c8-2(1-3(9,10)11)4(12,13)5(14,15)6(16,17)7(18,19)20/h2,20H,1H2
InChIKeyJKCBHUJGMMDPHD-UHFFFAOYSA-N
MW348.15 g/mol
LogP4.71
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol

1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol (PubChem CID 175035581) has the molecular formula C7H4F12S and a molecular weight of 348.15 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol
PubChem CID175035581
Molecular FormulaC7H4F12S
Molecular Weight348.15 g/mol
Exact Mass347.98
IUPAC Name1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol
SMILESFC(CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C7H4F12S/c8-2(1-3(9,10)11)4(12,13)5(14,15)6(16,17)7(18,19)20/h2,20H,1H2
InChIKeyJKCBHUJGMMDPHD-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
Heptadecafluoro-1-decanethiol
CID 87266937
Nonafluoro-1-hexanethiol
CID 140806510
Octafluoropentanethiol
CID 129814399
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane-1-thiol
CID 17888036
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Icosafluorodecane-1-thiol
CID 18387026
1,1,2,3,3,4,4,5,5,6,6,7,7-Tridecafluorooctane-1-thiol
CID 18402453
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluorononane-2-thiol
CID 21650710
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Hexadecafluorooctane-1-thiol
CID 21881287
1,1,2,2,3-Pentafluoropentane-1-thiol
CID 55274920
1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecane-1-thiol
CID 57165195

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol (CID 175035581) is 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol is FC(CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol?
The InChIKey is JKCBHUJGMMDPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12S/c8-2(1-3(9,10)11)4(12,13)5(14,15)6(16,17)7(18,19)20/h2,20H,1H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol?
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol has a molecular weight of 348.15 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane-1-thiol is sourced from PubChem (CID 175035581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).