4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol

C9H7F13S — CID 174993507

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol
SMILESCCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13S/c1-2-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23H,2H2,1H3
InChIKeyGZBHSGVUUNTWRX-UHFFFAOYSA-N
MW394.20 g/mol
LogP5.43
Rot. Bonds6

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol (PubChem CID 174993507) has the molecular formula C9H7F13S and a molecular weight of 394.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol
PubChem CID174993507
Molecular FormulaC9H7F13S
Molecular Weight394.20 g/mol
Exact Mass394.01
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol
SMILESCCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13S/c1-2-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23H,2H2,1H3
InChIKeyGZBHSGVUUNTWRX-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.20
LogP ≤ 55.43
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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol (CID 174993507) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol is CCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol?
The InChIKey is GZBHSGVUUNTWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13S/c1-2-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23H,2H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol has a molecular weight of 394.20 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol is sourced from PubChem (CID 174993507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).