1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol

C4H4F6S — CID 23432632

IUPAC1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol
SMILESCC(S)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6S/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3
InChIKeyKMQZBMGDLQICJL-UHFFFAOYSA-N
MW198.13 g/mol
LogP2.80
Rot. Bonds

About 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol

1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol (PubChem CID 23432632) has the molecular formula C4H4F6S and a molecular weight of 198.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol
PubChem CID23432632
Molecular FormulaC4H4F6S
Molecular Weight198.13 g/mol
Exact Mass197.99
IUPAC Name1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol
SMILESCC(S)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6S/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3
InChIKeyKMQZBMGDLQICJL-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 52.80
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

Tetrafluoropropanethiol
CID 88556177
Nonafluoro-1-hexanethiol
CID 140806510
Octafluoroisobutyl mercaptan
CID 129810237
Octafluoropentanethiol
CID 129814399
1,1,2,2,3,3-Hexafluorobutane-1-thiol
CID 21652720
1,1,1-Trifluoro-2-methylpropane-2-thiol
CID 23432795
1,1,2,2,3-Pentafluoropentane-1-thiol
CID 55274920
3,3,4,4,4-Pentafluorobutane-2-thiol
CID 57032580
1,1,1,3,3,3-Hexafluoro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)disulfanyl]-2-methylpropane
CID 87130001
1,1,2-Trifluorobutane-1-thiol
CID 88181876
1,2,2,3,3-Pentafluorobutane-1-thiol
CID 88556178
1,1,1,2,2,4,4,5,5,5-Decafluoro-3-methylpentane-3-thiol
CID 88884234

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol (CID 23432632) is 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol is CC(S)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol?
The InChIKey is KMQZBMGDLQICJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6S/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol?
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol has a molecular weight of 198.13 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-thiol is sourced from PubChem (CID 23432632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).