12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol

C19H23F17S — CID 88882798

IUPAC12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCS
InChIInChI=1S/C19H23F17S/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h37H,1-11H2
InChIKeyJWADKFSMKCRPQA-UHFFFAOYSA-N
MW606.43 g/mol
LogP9.83
Rot. Bonds17

About 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol

12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol (PubChem CID 88882798) has the molecular formula C19H23F17S and a molecular weight of 606.43 g/mol. Its IUPAC name is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol.

Molecular Properties

Compound Name12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol
PubChem CID88882798
Molecular FormulaC19H23F17S
Molecular Weight606.43 g/mol
Exact Mass606.12
IUPAC Name12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCS
InChIInChI=1S/C19H23F17S/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h37H,1-11H2
InChIKeyJWADKFSMKCRPQA-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.43
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-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
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) disulphide
CID 3016400
Thiols, C10-20, gamma-omega-perfluoro
CID 109608
13,13,13-Trifluorotridecane-1-thiol
CID 22121617
16,16,16-Trifluorohexadecane-1-thiol
CID 71358276
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
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoro-1-heptadecanethiol
CID 102375210
11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Heptadecafluorooctadecane-1-thiol
CID 11456105
Disulfide, bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)
CID 11764143
10,10,10-Trifluoro-1-decanethiol
CID 10236132

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol?
The IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol (CID 88882798) is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol.
What is the SMILES notation for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol?
The canonical SMILES for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCS.
What is the InChIKey of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol?
The InChIKey is JWADKFSMKCRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F17S/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h37H,1-11H2.
What are the key properties of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol?
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol has a molecular weight of 606.43 g/mol, XLogP of 9.83, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol is sourced from PubChem (CID 88882798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).