3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol

C10H10F12S — CID 59721664

IUPAC3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol
SMILESFC(F)(CCS)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F12S/c11-6(12,1-2-23)3-5(8(14,15)16)4-7(13,9(17,18)19)10(20,21)22/h5,23H,1-4H2
InChIKeySYUIMFKMAHHRLV-UHFFFAOYSA-N
MW390.23 g/mol
LogP5.73
Rot. Bonds6

About 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol

3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol (PubChem CID 59721664) has the molecular formula C10H10F12S and a molecular weight of 390.23 g/mol. Its IUPAC name is 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol.

Molecular Properties

Compound Name3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol
PubChem CID59721664
Molecular FormulaC10H10F12S
Molecular Weight390.23 g/mol
Exact Mass390.03
IUPAC Name3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol
SMILESFC(F)(CCS)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F12S/c11-6(12,1-2-23)3-5(8(14,15)16)4-7(13,9(17,18)19)10(20,21)22/h5,23H,1-4H2
InChIKeySYUIMFKMAHHRLV-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.23
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,8,8,8-tetrafluoro-3,7-bis(trifluoromethyl)octane-1-thiol
CID 143638102
9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol
CID 59721655
1,1,1,2,6,6-hexafluoro-10-iodo-7,7,10-trimethyl-2,4-bis(trifluoromethyl)dodecane
CID 89292931
1,1,1,2-tetrafluoro-2,4,6-tris(trifluoromethyl)octane
CID 143403547
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol
CID 158646492
1,1,1,4,4,4-hexafluoro-2-(fluoromethyl)butane
CID 15044638
6,7,7,7-tetrafluoro-4-(2-fluoro-2-methylpropyl)-6-(trifluoromethyl)hept-1-ene;8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)non-1-ene
CID 91535959
1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane
CID 59721653
4,4,4-trifluoro-2-(trifluoromethyl)butan-1-amine
CID 82534528
(3R)-1,1,1-trifluoro-3-(trifluoromethyl)pentane
CID 170263516
4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol
CID 162582866

Frequently Asked Questions

What is the IUPAC name of 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol?
The IUPAC name of 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol (CID 59721664) is 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol.
What is the SMILES notation for 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol?
The canonical SMILES for 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol is FC(F)(CCS)CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol?
The InChIKey is SYUIMFKMAHHRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F12S/c11-6(12,1-2-23)3-5(8(14,15)16)4-7(13,9(17,18)19)10(20,21)22/h5,23H,1-4H2.
What are the key properties of 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol?
3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol has a molecular weight of 390.23 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol is sourced from PubChem (CID 59721664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).