(E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol

C5H7F3OS — CID 58019339

IUPAC(E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol
SMILESOC/C=C/CSC(F)(F)F
InChIInChI=1S/C5H7F3OS/c6-5(7,8)10-4-2-1-3-9/h1-2,9H,3-4H2/b2-1+
InChIKeyWOOGEAVTCUUJTM-OWOJBTEDSA-N
MW172.17 g/mol
LogP1.79
Rot. Bonds3

About (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol

(E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol (PubChem CID 58019339) has the molecular formula C5H7F3OS and a molecular weight of 172.17 g/mol. Its IUPAC name is (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol
PubChem CID58019339
Molecular FormulaC5H7F3OS
Molecular Weight172.17 g/mol
Exact Mass172.02
IUPAC Name(E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol
SMILESOC/C=C/CSC(F)(F)F
InChIInChI=1S/C5H7F3OS/c6-5(7,8)10-4-2-1-3-9/h1-2,9H,3-4H2/b2-1+
InChIKeyWOOGEAVTCUUJTM-OWOJBTEDSA-N
XLogP1.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol?
The IUPAC name of (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol (CID 58019339) is (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol.
What is the SMILES notation for (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol?
The canonical SMILES for (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol is OC/C=C/CSC(F)(F)F.
What is the InChIKey of (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol?
The InChIKey is WOOGEAVTCUUJTM-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H7F3OS/c6-5(7,8)10-4-2-1-3-9/h1-2,9H,3-4H2/b2-1+.
What are the key properties of (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol?
(E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol has a molecular weight of 172.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(trifluoromethylsulfanyl)but-2-en-1-ol is sourced from PubChem (CID 58019339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).