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

C8H5F13S — CID 87198736

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C8H5F13S/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h2,22H,1H3
InChIKeyJDQAIPZQEMIPKP-UHFFFAOYSA-N
MW380.17 g/mol
LogP5.04
Rot. Bonds6

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

1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol (PubChem CID 87198736) has the molecular formula C8H5F13S and a molecular weight of 380.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol
PubChem CID87198736
Molecular FormulaC8H5F13S
Molecular Weight380.17 g/mol
Exact Mass379.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C8H5F13S/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h2,22H,1H3
InChIKeyJDQAIPZQEMIPKP-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.17
LogP ≤ 55.04
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'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-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

Related Compounds

1,1,2,2-Tetrahydroperfluorodecanethiol
CID 542755
2-(Perfluorohexyl)ethanethiol
CID 2776277
1,1,2,2-Tetrahydroperfluorododecanethiol
CID 14473341
Thiols, C10-20, gamma-omega-perfluoro
CID 109608
Heptadecafluoro-1-decanethiol
CID 87266937
Nonafluoro-1-hexanethiol
CID 140806510
1-Tetradecanethiol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-
CID 549865
1,1,2,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoropentadecane-3-thiol
CID 17785617
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Icosafluorodecane-1-thiol
CID 18387026
1,1,2,3,3,4,4,5,5,6,6,7,7-Tridecafluorooctane-1-thiol
CID 18402453
1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Octadecafluorodecane-1-thiol
CID 18698899
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluorononane-2-thiol
CID 21650710

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol (CID 87198736) is 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol is CC(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-tridecafluorooctane-1-thiol?
The InChIKey is JDQAIPZQEMIPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13S/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h2,22H,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol?
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-thiol has a molecular weight of 380.17 g/mol, XLogP of 5.04, 6 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-tridecafluorooctane-1-thiol is sourced from PubChem (CID 87198736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).