5,5-difluorohexane-1-thiol

C6H12F2S — CID 87058884

IUPAC5,5-difluorohexane-1-thiol
SMILESCC(F)(F)CCCCS
InChIInChI=1S/C6H12F2S/c1-6(7,8)4-2-3-5-9/h9H,2-5H2,1H3
InChIKeyONHXBNZPWBVZJY-UHFFFAOYSA-N
MW154.22 g/mol
LogP2.74
Rot. Bonds4

About 5,5-difluorohexane-1-thiol

5,5-difluorohexane-1-thiol (PubChem CID 87058884) has the molecular formula C6H12F2S and a molecular weight of 154.22 g/mol. Its IUPAC name is 5,5-difluorohexane-1-thiol.

Molecular Properties

Compound Name5,5-difluorohexane-1-thiol
PubChem CID87058884
Molecular FormulaC6H12F2S
Molecular Weight154.22 g/mol
Exact Mass154.06
IUPAC Name5,5-difluorohexane-1-thiol
SMILESCC(F)(F)CCCCS
InChIInChI=1S/C6H12F2S/c1-6(7,8)4-2-3-5-9/h9H,2-5H2,1H3
InChIKeyONHXBNZPWBVZJY-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.22
LogP ≤ 52.74
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

9,9-dimethyldecane-1-thiol
CID 522495
5,5-difluoro-1-methylsulfonylhexane
CID 157436980
1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane
CID 126578389
2,2,5-trifluoro-5-methylhexane
CID 134441894
octatriacontane-1,38-dithiol
CID 154319638
tetracosane-1,24-dithiol
CID 87293915
5-undecyltridecane-1,5,13-trithiol
CID 56992537
9-pentyltricosane-1,9,23-trithiol
CID 57145783
7-undecylpentadecane-1,7,15-trithiol
CID 57194068
5,5-difluorohexanoic acid
CID 53418167
1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane
CID 147681735
5,5-dimethoxyhexane-1-thiol;3-trimethoxysilylpropane-1-thiol
CID 157162585

Frequently Asked Questions

What is the IUPAC name of 5,5-difluorohexane-1-thiol?
The IUPAC name of 5,5-difluorohexane-1-thiol (CID 87058884) is 5,5-difluorohexane-1-thiol.
What is the SMILES notation for 5,5-difluorohexane-1-thiol?
The canonical SMILES for 5,5-difluorohexane-1-thiol is CC(F)(F)CCCCS.
What is the InChIKey of 5,5-difluorohexane-1-thiol?
The InChIKey is ONHXBNZPWBVZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2S/c1-6(7,8)4-2-3-5-9/h9H,2-5H2,1H3.
What are the key properties of 5,5-difluorohexane-1-thiol?
5,5-difluorohexane-1-thiol has a molecular weight of 154.22 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluorohexane-1-thiol is sourced from PubChem (CID 87058884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).