1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol

C16H21F17O2S — CID 154660244

IUPAC1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol
SMILESCC(C)C(F)(F)C(F)(F)C(O)(F)F.CC(C)C(F)(F)C(F)(F)CCS.OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H12F4S.C6H8F6O.C3HF7O/c1-5(2)7(10,11)6(8,9)3-4-12;1-3(2)4(7,8)5(9,10)6(11,12)13;4-1(5,2(6,7)8)3(9,10)11/h5,12H,3-4H2,1-2H3;3,13H,1-2H3;11H
InChIKeyZUMXNWCDOJRZKD-UHFFFAOYSA-N
MW600.37 g/mol
LogP7.50
Rot. Bonds8

About 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol

1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol (PubChem CID 154660244) has the molecular formula C16H21F17O2S and a molecular weight of 600.37 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol
PubChem CID154660244
Molecular FormulaC16H21F17O2S
Molecular Weight600.37 g/mol
Exact Mass600.10
IUPAC Name1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol
SMILESCC(C)C(F)(F)C(F)(F)C(O)(F)F.CC(C)C(F)(F)C(F)(F)CCS.OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H12F4S.C6H8F6O.C3HF7O/c1-5(2)7(10,11)6(8,9)3-4-12;1-3(2)4(7,8)5(9,10)6(11,12)13;4-1(5,2(6,7)8)3(9,10)11/h5,12H,3-4H2,1-2H3;3,13H,1-2H3;11H
InChIKeyZUMXNWCDOJRZKD-UHFFFAOYSA-N
XLogP7.50
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.37
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol (CID 154660244) is 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol is CC(C)C(F)(F)C(F)(F)C(O)(F)F.CC(C)C(F)(F)C(F)(F)CCS.OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol?
The InChIKey is ZUMXNWCDOJRZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4S.C6H8F6O.C3HF7O/c1-5(2)7(10,11)6(8,9)3-4-12;1-3(2)4(7,8)5(9,10)6(11,12)13;4-1(5,2(6,7)8)3(9,10)11/h5,12H,3-4H2,1-2H3;3,13H,1-2H3;11H.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol?
1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol has a molecular weight of 600.37 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol is sourced from PubChem (CID 154660244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).