9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol

C18H18F20S — CID 59721655

IUPAC9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol
SMILESFC(F)(CC(CC(CC(CCS)C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F20S/c19-11(20,6-12(21,22)7-13(23,17(33,34)35)18(36,37)38)5-10(16(30,31)32)4-9(15(27,28)29)3-8(1-2-39)14(24,25)26/h8-10,39H,1-7H2
InChIKeyRBWOEZFPWFBIPG-UHFFFAOYSA-N
MW646.37 g/mol
LogP9.90
Rot. Bonds12

About 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol

9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol (PubChem CID 59721655) has the molecular formula C18H18F20S and a molecular weight of 646.37 g/mol. Its IUPAC name is 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol.

Molecular Properties

Compound Name9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol
PubChem CID59721655
Molecular FormulaC18H18F20S
Molecular Weight646.37 g/mol
Exact Mass646.08
IUPAC Name9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol
SMILESFC(F)(CC(CC(CC(CCS)C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F20S/c19-11(20,6-12(21,22)7-13(23,17(33,34)35)18(36,37)38)5-10(16(30,31)32)4-9(15(27,28)29)3-8(1-2-39)14(24,25)26/h8-10,39H,1-7H2
InChIKeyRBWOEZFPWFBIPG-UHFFFAOYSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.37
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-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

1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane
CID 59721653
9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-sulfonyl chloride
CID 59721658
3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol
CID 59721664
7,8,8,8-tetrafluoro-3,7-bis(trifluoromethyl)octane-1-thiol
CID 143638102
6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol
CID 154159165
3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium
CID 89380907
1,1,1,2-tetrafluoro-2,4,6-tris(trifluoromethyl)octane
CID 143403547
(Z)-1,1,1,8,8,10,10,12,13,13,13-undecafluoro-12-methyl-4,6-bis(trifluoromethyl)tridec-2-ene
CID 58419060
1-bromo-6,6,8,8,10,10-hexafluoro-2-methanidyl-4-(trifluoromethyl)undecane;uranium
CID 157244986
carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
CID 58419012
1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol
CID 162582866
6,6,8,8,10,10-hexafluoro-4-(trifluoromethyl)undec-1-ene
CID 87159227

Frequently Asked Questions

What is the IUPAC name of 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol?
The IUPAC name of 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol (CID 59721655) is 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol.
What is the SMILES notation for 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol?
The canonical SMILES for 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol is FC(F)(CC(CC(CC(CCS)C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol?
The InChIKey is RBWOEZFPWFBIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F20S/c19-11(20,6-12(21,22)7-13(23,17(33,34)35)18(36,37)38)5-10(16(30,31)32)4-9(15(27,28)29)3-8(1-2-39)14(24,25)26/h8-10,39H,1-7H2.
What are the key properties of 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol?
9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol has a molecular weight of 646.37 g/mol, XLogP of 9.90, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol is sourced from PubChem (CID 59721655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).