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

C7HF15S — CID 141473432

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C7HF15S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23/h23H
InChIKeyKERKPBUMPPDMGA-UHFFFAOYSA-N
MW402.12 g/mol
LogP5.25
Rot. Bonds5

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol (PubChem CID 141473432) has the molecular formula C7HF15S and a molecular weight of 402.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol
PubChem CID141473432
Molecular FormulaC7HF15S
Molecular Weight402.12 g/mol
Exact Mass401.96
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C7HF15S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23/h23H
InChIKeyKERKPBUMPPDMGA-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.12
LogP ≤ 55.25
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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
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CID 141072652
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol (CID 141473432) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol?
The InChIKey is KERKPBUMPPDMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF15S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23/h23H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol has a molecular weight of 402.12 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-thiol is sourced from PubChem (CID 141473432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).