1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol

C7H4F12S — CID 175037264

IUPAC1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol
SMILESFC(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C7H4F12S/c8-1(3(10)11)2(9)4(12,13)5(14,15)6(16,17)7(18,19)20/h1-3,20H
InChIKeyATFSIKCDXKCVBQ-UHFFFAOYSA-N
MW348.15 g/mol
LogP4.36
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol

1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol (PubChem CID 175037264) has the molecular formula C7H4F12S and a molecular weight of 348.15 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol
PubChem CID175037264
Molecular FormulaC7H4F12S
Molecular Weight348.15 g/mol
Exact Mass347.98
IUPAC Name1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol
SMILESFC(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C7H4F12S/c8-1(3(10)11)2(9)4(12,13)5(14,15)6(16,17)7(18,19)20/h1-3,20H
InChIKeyATFSIKCDXKCVBQ-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 54.36
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

potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate
CID 134206795
lithium 1,2,2,3,3,4,4,5,6,7,7-undecafluoroheptane-1-sulfonate
CID 134207102
dimethoxy(2,3,3,4,4,5,5,6,6,7,8,9,9-tridecafluorononyl)silane
CID 173221103
1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid
CID 174617566
lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate
CID 134207622
2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid
CID 88686333
azane;triethoxy(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)silane
CID 174929284
3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid
CID 175346800
CID 22221751
CID 22221751
potassium 1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,10-hexadecafluorodecane-1-sulfonate
CID 134206568
1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,11-heptadecafluoroundecyl(trimethoxy)silane
CID 18504293
fluoro 2,2,3,3,4,4,5,5,6,7,8,9,10,11,11-pentadecafluoroundecanoate
CID 174997199

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol (CID 175037264) is 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol is FC(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol?
The InChIKey is ATFSIKCDXKCVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12S/c8-1(3(10)11)2(9)4(12,13)5(14,15)6(16,17)7(18,19)20/h1-3,20H.
What are the key properties of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol?
1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol has a molecular weight of 348.15 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol is sourced from PubChem (CID 175037264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).