6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol

C13H9F17S — CID 146315674

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol
SMILESC=CC(S)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17S/c1-2-5(31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2
InChIKeyUSVKQUNJIGCRQJ-UHFFFAOYSA-N
MW520.25 g/mol
LogP7.26
Rot. Bonds10

About 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol

6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol (PubChem CID 146315674) has the molecular formula C13H9F17S and a molecular weight of 520.25 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol
PubChem CID146315674
Molecular FormulaC13H9F17S
Molecular Weight520.25 g/mol
Exact Mass520.02
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol
SMILESC=CC(S)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17S/c1-2-5(31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2
InChIKeyUSVKQUNJIGCRQJ-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.25
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol (CID 146315674) is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol is C=CC(S)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol?
The InChIKey is USVKQUNJIGCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17S/c1-2-5(31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol?
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol has a molecular weight of 520.25 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-ene-3-thiol is sourced from PubChem (CID 146315674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).