2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol

C10H5F17OS — CID 12890636

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol
SMILESOCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F17OS/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)29-2-1-28/h28H,1-2H2
InChIKeyOLTRAIKZUPYBCU-UHFFFAOYSA-N
MW496.18 g/mol
LogP5.68
Rot. Bonds9

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol (PubChem CID 12890636) has the molecular formula C10H5F17OS and a molecular weight of 496.18 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol
PubChem CID12890636
Molecular FormulaC10H5F17OS
Molecular Weight496.18 g/mol
Exact Mass495.98
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol
SMILESOCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F17OS/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)29-2-1-28/h28H,1-2H2
InChIKeyOLTRAIKZUPYBCU-UHFFFAOYSA-N
XLogP5.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.18
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol with MolForge

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Related Compounds

2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethanol
CID 13859683
1-Propanol, 3-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)thio)-
CID 169828
1,3-Bis[(perfluorooctyl)ethylthio]-2-propanol
CID 11094295
Ethanol, 2-[(nonafluorobutyl)thio]-
CID 12086521
C6F13CH2CH2Sch2CH2OH
CID 13859687
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylsulfanylmethanol
CID 14416233
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfanyl)-2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanylmethyl)propan-1-ol
CID 19025902
2,3-Bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propan-1-ol
CID 20390040
3,4-Bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol
CID 21315344
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Henicosafluorodecylsulfanyl)butane-1,4-diol
CID 21487419
2-(4,4,5,5,5-Pentafluoropentylthio)ethan-1-ol
CID 22033252
2,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-1-ol
CID 54025596

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol (CID 12890636) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol is OCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol?
The InChIKey is OLTRAIKZUPYBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F17OS/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)29-2-1-28/h28H,1-2H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol has a molecular weight of 496.18 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfanyl)ethanol is sourced from PubChem (CID 12890636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).