3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol

C7H7F9OS — CID 86094481

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol
SMILESOCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9OS/c8-4(9,6(12,13)14)5(10,11)7(15,16)18-3-1-2-17/h17H,1-3H2
InChIKeySRUNWUZJMCJMBZ-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.53
Rot. Bonds6

About 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol

3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol (PubChem CID 86094481) has the molecular formula C7H7F9OS and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol
PubChem CID86094481
Molecular FormulaC7H7F9OS
Molecular Weight310.18 g/mol
Exact Mass310.01
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol
SMILESOCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9OS/c8-4(9,6(12,13)14)5(10,11)7(15,16)18-3-1-2-17/h17H,1-3H2
InChIKeySRUNWUZJMCJMBZ-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol (CID 86094481) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol is OCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol?
The InChIKey is SRUNWUZJMCJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9OS/c8-4(9,6(12,13)14)5(10,11)7(15,16)18-3-1-2-17/h17H,1-3H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol has a molecular weight of 310.18 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propan-1-ol is sourced from PubChem (CID 86094481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).