1,1,1-trifluoro-2-methylpropane-2-thiol

C4H7F3S — CID 23432795

IUPAC1,1,1-trifluoro-2-methylpropane-2-thiol
SMILESCC(C)(S)C(F)(F)F
InChIInChI=1S/C4H7F3S/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKeyVBXWAJPNWXMXQV-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.26
Rot. Bonds

About 1,1,1-trifluoro-2-methylpropane-2-thiol

1,1,1-trifluoro-2-methylpropane-2-thiol (PubChem CID 23432795) has the molecular formula C4H7F3S and a molecular weight of 144.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methylpropane-2-thiol
PubChem CID23432795
Molecular FormulaC4H7F3S
Molecular Weight144.16 g/mol
Exact Mass144.02
IUPAC Name1,1,1-trifluoro-2-methylpropane-2-thiol
SMILESCC(C)(S)C(F)(F)F
InChIInChI=1S/C4H7F3S/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKeyVBXWAJPNWXMXQV-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 52.26
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

1,1,2-Trifluoropropane-1-thiol
CID 17935413
1,1,2,2,3,3-Hexafluorobutane-1-thiol
CID 21652720
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-thiol
CID 23432632
1,1,2-Trifluoropropane-2-thiol
CID 23432734
1,1-Difluoropropane-1-thiol
CID 57219714
1,1-Difluorobutane-1-thiol
CID 87189808
3,3,3-Trifluoro-2-methylpropane-1-thiol
CID 88052205
1,1,2-Trifluorobutane-1-thiol
CID 88181876
1,1,1,2,4,4,4-Heptafluoro-3-methylbutane-2,3-dithiol
CID 122575833
1,1,1,3-Tetrafluoro-2-(trifluoromethyl)butane-2,3-dithiol
CID 122575835
1,3-Difluoro-2-(fluoromethyl)propane-2-thiol
CID 123198106
1,1,2,2,3-Pentafluorobutane-1-thiol
CID 142690836

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-thiol?
The IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-thiol (CID 23432795) is 1,1,1-trifluoro-2-methylpropane-2-thiol.
What is the SMILES notation for 1,1,1-trifluoro-2-methylpropane-2-thiol?
The canonical SMILES for 1,1,1-trifluoro-2-methylpropane-2-thiol is CC(C)(S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methylpropane-2-thiol?
The InChIKey is VBXWAJPNWXMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3S/c1-3(2,8)4(5,6)7/h8H,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-methylpropane-2-thiol?
1,1,1-trifluoro-2-methylpropane-2-thiol has a molecular weight of 144.16 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methylpropane-2-thiol is sourced from PubChem (CID 23432795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).