4-(trifluoromethylsulfanyl)but-1-yne

C5H5F3S — CID 141487425

IUPAC4-(trifluoromethylsulfanyl)but-1-yne
SMILESC#CCCSC(F)(F)F
InChIInChI=1S/C5H5F3S/c1-2-3-4-9-5(6,7)8/h1H,3-4H2
InChIKeyNNDPCRLQLHRRHJ-UHFFFAOYSA-N
MW154.16 g/mol
LogP2.26
Rot. Bonds2

About 4-(trifluoromethylsulfanyl)but-1-yne

4-(trifluoromethylsulfanyl)but-1-yne (PubChem CID 141487425) has the molecular formula C5H5F3S and a molecular weight of 154.16 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)but-1-yne.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)but-1-yne
PubChem CID141487425
Molecular FormulaC5H5F3S
Molecular Weight154.16 g/mol
Exact Mass154.01
IUPAC Name4-(trifluoromethylsulfanyl)but-1-yne
SMILESC#CCCSC(F)(F)F
InChIInChI=1S/C5H5F3S/c1-2-3-4-9-5(6,7)8/h1H,3-4H2
InChIKeyNNDPCRLQLHRRHJ-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976
2-but-3-ynylsulfanyl-2-methylpropanoic acid
CID 81222985
16,16,16-trifluorohexadec-1-yne
CID 102581586
2-(trifluoromethylsulfanyl)ethanamine chloride
CID 75530521
3-(trifluoromethylsulfanyl)propan-1-amine chloride
CID 75530535
N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine
CID 116643936
1-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carbonitrile
CID 116627789
2-but-3-ynylsulfanylethylcyclopropane
CID 130978017
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
CID 116615682
2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
CID 114188099
2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynamide
CID 59378481
1-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopropane
CID 116627954

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)but-1-yne?
The IUPAC name of 4-(trifluoromethylsulfanyl)but-1-yne (CID 141487425) is 4-(trifluoromethylsulfanyl)but-1-yne.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)but-1-yne?
The canonical SMILES for 4-(trifluoromethylsulfanyl)but-1-yne is C#CCCSC(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfanyl)but-1-yne?
The InChIKey is NNDPCRLQLHRRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3S/c1-2-3-4-9-5(6,7)8/h1H,3-4H2.
What are the key properties of 4-(trifluoromethylsulfanyl)but-1-yne?
4-(trifluoromethylsulfanyl)but-1-yne has a molecular weight of 154.16 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)but-1-yne is sourced from PubChem (CID 141487425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).