6,6,6-trifluorohexane-1-thiol

C6H11F3S — CID 56604702

IUPAC6,6,6-trifluorohexane-1-thiol
SMILESFC(F)(F)CCCCCS
InChIInChI=1S/C6H11F3S/c7-6(8,9)4-2-1-3-5-10/h10H,1-5H2
InChIKeyVGKLEAKHGYTALD-UHFFFAOYSA-N
MW172.21 g/mol
LogP3.04
Rot. Bonds4

About 6,6,6-trifluorohexane-1-thiol

6,6,6-trifluorohexane-1-thiol (PubChem CID 56604702) has the molecular formula C6H11F3S and a molecular weight of 172.21 g/mol. Its IUPAC name is 6,6,6-trifluorohexane-1-thiol.

Molecular Properties

Compound Name6,6,6-trifluorohexane-1-thiol
PubChem CID56604702
Molecular FormulaC6H11F3S
Molecular Weight172.21 g/mol
Exact Mass172.05
IUPAC Name6,6,6-trifluorohexane-1-thiol
SMILESFC(F)(F)CCCCCS
InChIInChI=1S/C6H11F3S/c7-6(8,9)4-2-1-3-5-10/h10H,1-5H2
InChIKeyVGKLEAKHGYTALD-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Perfluorobutyl)ethanethiol
CID 109607
Hexanethiol, 6-fluoro-
CID 9853
4,4,4-Trifluorobutane-1-thiol
CID 21255083
4,4-Difluorocyclohexane-1-thiol
CID 117899709
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
5-Fluoropentane-1-thiol
CID 3029712
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
5,5,5-Trifluoropentylmercaptan
CID 56604698
7-Fluoroheptane-1-thiol
CID 57101489
2,2,3,3,4,4,5,5-Octafluoropentane-1-thiol
CID 57187058
4,4-Difluorobutane-1-thiol
CID 57204439
3,3-Difluorobutane-1-thiol
CID 84647903

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluorohexane-1-thiol?
The IUPAC name of 6,6,6-trifluorohexane-1-thiol (CID 56604702) is 6,6,6-trifluorohexane-1-thiol.
What is the SMILES notation for 6,6,6-trifluorohexane-1-thiol?
The canonical SMILES for 6,6,6-trifluorohexane-1-thiol is FC(F)(F)CCCCCS.
What is the InChIKey of 6,6,6-trifluorohexane-1-thiol?
The InChIKey is VGKLEAKHGYTALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3S/c7-6(8,9)4-2-1-3-5-10/h10H,1-5H2.
What are the key properties of 6,6,6-trifluorohexane-1-thiol?
6,6,6-trifluorohexane-1-thiol has a molecular weight of 172.21 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluorohexane-1-thiol is sourced from PubChem (CID 56604702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).