4,4,4-trifluoro-3-methoxybutane-1-thiol

C5H9F3OS — CID 174245775

IUPAC4,4,4-trifluoro-3-methoxybutane-1-thiol
SMILESCOC(CCS)C(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-9-4(2-3-10)5(6,7)8/h4,10H,2-3H2,1H3
InChIKeyNTUCJAIFTZHIAJ-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.88
Rot. Bonds3

About 4,4,4-trifluoro-3-methoxybutane-1-thiol

4,4,4-trifluoro-3-methoxybutane-1-thiol (PubChem CID 174245775) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methoxybutane-1-thiol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methoxybutane-1-thiol
PubChem CID174245775
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Name4,4,4-trifluoro-3-methoxybutane-1-thiol
SMILESCOC(CCS)C(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-9-4(2-3-10)5(6,7)8/h4,10H,2-3H2,1H3
InChIKeyNTUCJAIFTZHIAJ-UHFFFAOYSA-N
XLogP1.88
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methoxybutane-1-thiol?
The IUPAC name of 4,4,4-trifluoro-3-methoxybutane-1-thiol (CID 174245775) is 4,4,4-trifluoro-3-methoxybutane-1-thiol.
What is the SMILES notation for 4,4,4-trifluoro-3-methoxybutane-1-thiol?
The canonical SMILES for 4,4,4-trifluoro-3-methoxybutane-1-thiol is COC(CCS)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methoxybutane-1-thiol?
The InChIKey is NTUCJAIFTZHIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c1-9-4(2-3-10)5(6,7)8/h4,10H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methoxybutane-1-thiol?
4,4,4-trifluoro-3-methoxybutane-1-thiol has a molecular weight of 174.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methoxybutane-1-thiol is sourced from PubChem (CID 174245775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).