12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol

C17H23F13S — CID 102375210

IUPAC12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCS
InChIInChI=1S/C17H23F13S/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,1-11H2
InChIKeyAVVVMQBSZLTVNU-UHFFFAOYSA-N
MW506.41 g/mol
LogP8.56
Rot. Bonds15

About 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol

12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol (PubChem CID 102375210) has the molecular formula C17H23F13S and a molecular weight of 506.41 g/mol. Its IUPAC name is 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol.

Molecular Properties

Compound Name12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol
PubChem CID102375210
Molecular FormulaC17H23F13S
Molecular Weight506.41 g/mol
Exact Mass506.13
IUPAC Name12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCS
InChIInChI=1S/C17H23F13S/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,1-11H2
InChIKeyAVVVMQBSZLTVNU-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 58.56
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'}

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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
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecanethiol
CID 88882798
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
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 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol?
The IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol (CID 102375210) is 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol.
What is the SMILES notation for 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol?
The canonical SMILES for 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCS.
What is the InChIKey of 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol?
The InChIKey is AVVVMQBSZLTVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F13S/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,1-11H2.
What are the key properties of 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol?
12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol has a molecular weight of 506.41 g/mol, XLogP of 8.56, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecane-1-thiol is sourced from PubChem (CID 102375210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).