4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol

C15H9F21S — CID 155660596

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCS
InChIInChI=1S/C15H9F21S/c16-6(17,2-1-5-37)9(22,23)12(28,29)13(30,31)10(24,25)7(18,19)3-4-8(20,21)11(26,27)14(32,33)15(34,35)36/h3-4,37H,1-2,5H2
InChIKeyGWKCWDYLEJJQSF-UHFFFAOYSA-N
MW620.26 g/mol
LogP8.53
Rot. Bonds12

About 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol

4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol (PubChem CID 155660596) has the molecular formula C15H9F21S and a molecular weight of 620.26 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol
PubChem CID155660596
Molecular FormulaC15H9F21S
Molecular Weight620.26 g/mol
Exact Mass620.01
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCS
InChIInChI=1S/C15H9F21S/c16-6(17,2-1-5-37)9(22,23)12(28,29)13(30,31)10(24,25)7(18,19)3-4-8(20,21)11(26,27)14(32,33)15(34,35)36/h3-4,37H,1-2,5H2
InChIKeyGWKCWDYLEJJQSF-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.26
LogP ≤ 58.53
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'}

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol (CID 155660596) is 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCS.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol?
The InChIKey is GWKCWDYLEJJQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F21S/c16-6(17,2-1-5-37)9(22,23)12(28,29)13(30,31)10(24,25)7(18,19)3-4-8(20,21)11(26,27)14(32,33)15(34,35)36/h3-4,37H,1-2,5H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol?
4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol has a molecular weight of 620.26 g/mol, XLogP of 8.53, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,15-henicosafluoropentadec-10-ene-1-thiol is sourced from PubChem (CID 155660596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).